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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:22:00 UTC

Update Date

2021-09-26 23:17:17 UTC

HMDB ID

HMDB0259625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-

Description

2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)- belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-n4-propyl-n2-(2-(4-pyridinyl)ethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100222D          

 31 34  0  0  0  0            999 V2000
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -6.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -7.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0259625
     RDKit          3D
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-pr...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.1105    4.7404   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    4.4730    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    3.1446    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.0380    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7259    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.5449    0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.6560    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.8176    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.3223    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -0.0680    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.7505    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -2.1067   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584   -2.6462   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -1.8729   -2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -0.5295   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    0.0282   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.7206    0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6038    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.3479    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.2562   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    0.7694   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.3589   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -0.9816   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.9058   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.1140   -0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -2.0493   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295   -2.5683    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -1.5331    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -0.2600    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.3344    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.3164   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    5.7287   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.9929   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    4.6483   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    4.5745    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    5.2474    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    3.1804   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    3.0527    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.2567    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -1.7625    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.8819    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    1.0528    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7729    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    0.7905    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.7544    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -3.7324   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    0.0663   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    1.1015   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.4626    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044   -2.5118   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5496    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813   -2.8996   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -1.5820   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.7702    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8901   -3.5253    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.6406    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    0.5337    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    0.1163   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -0.6939    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    0.7268    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 19  5  1  0
 31 20  1  0
 16 11  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END


  Mrv1652309122100222D          

 31 34  0  0  0  0            999 V2000
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -6.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -7.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259625

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N9O/c1-2-6-24-19-17(20-29-28-18(31-20)15-30-12-10-23-11-13-30)14-26-21(27-19)25-9-5-16-3-7-22-8-4-16/h3-4,7-8,14,23H,2,5-6,9-13,15H2,1H3,(H2,24,25,26,27)

> <INCHI_KEY>
AOGSXPPPFJBSRA-UHFFFAOYSA-N

> <FORMULA>
C21H29N9O

> <MOLECULAR_WEIGHT>
423.525

> <EXACT_MASS>
423.24950659

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26540991029928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(piperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl}-N4-propyl-N2-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.4281723420000006

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.803033861557328

> <JCHEM_PKA_STRONGEST_BASIC>
9.212965025001031

> <JCHEM_POLAR_SURFACE_AREA>
116.92

> <JCHEM_REFRACTIVITY>
134.50499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259625
     RDKit          3D
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-pr...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.1105    4.7404   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    4.4730    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    3.1446    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.0380    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7259    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.5449    0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.6560    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.8176    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.3223    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -0.0680    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.7505    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -2.1067   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584   -2.6462   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -1.8729   -2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -0.5295   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    0.0282   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.7206    0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6038    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.3479    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.2562   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    0.7694   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.3589   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -0.9816   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.9058   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.1140   -0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -2.0493   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295   -2.5683    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -1.5331    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -0.2600    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.3344    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.3164   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    5.7287   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.9929   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    4.6483   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    4.5745    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    5.2474    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    3.1804   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    3.0527    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.2567    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -1.7625    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.8819    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    1.0528    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7729    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    0.7905    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.7544    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -3.7324   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    0.0663   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    1.1015   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.4626    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044   -2.5118   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5496    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813   -2.8996   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -1.5820   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.7702    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8901   -3.5253    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.6406    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    0.5337    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    0.1163   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -0.6939    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    0.7268    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 19  5  1  0
 31 20  1  0
 16 11  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.136  -9.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -7.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469  -7.045   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.469  -5.505   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.803  -3.195   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.137  -2.425   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.470  -3.195   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.470  -4.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137  -5.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.137  -7.045   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.382  -7.950   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       9.907  -9.415   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.367  -9.415   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.891  -7.950   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.461 -10.661   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.088 -12.068   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.619 -12.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.246 -13.635   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.341 -14.881   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.809 -14.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.183 -13.313   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.137  -0.885   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.470  -0.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.470   1.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.804   2.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.804   3.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.138   4.505   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.471   3.735   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.471   2.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.138   1.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    7   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0259625
HETATM    1  C1  UNL     1      -0.111   4.740  -0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.553   4.473   0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.240   3.145   0.670  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.346   2.038   0.429  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.873   0.726   0.414  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.223   0.545   0.631  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.794  -0.656   0.633  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.215  -0.818   0.864  1.00  0.00           N  
HETATM    9  C6  UNL     1       5.053   0.322   1.098  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.469  -0.068   1.285  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.992  -0.750   0.089  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.056  -2.107  -0.105  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.558  -2.646  -1.296  1.00  0.00           C  
HETATM   14  N4  UNL     1       7.992  -1.873  -2.280  1.00  0.00           N  
HETATM   15  C11 UNL     1       7.950  -0.530  -2.136  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.461   0.028  -0.977  1.00  0.00           C  
HETATM   17  N5  UNL     1       2.008  -1.721   0.414  1.00  0.00           N  
HETATM   18  C13 UNL     1       0.686  -1.604   0.197  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.062  -0.348   0.190  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.375  -0.256  -0.049  1.00  0.00           C  
HETATM   21  N6  UNL     1      -2.219   0.769  -0.112  1.00  0.00           N  
HETATM   22  N7  UNL     1      -3.449   0.359  -0.355  1.00  0.00           N  
HETATM   23  C16 UNL     1      -3.395  -0.982  -0.452  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.554  -1.906  -0.724  1.00  0.00           C  
HETATM   25  N8  UNL     1      -5.758  -1.114  -0.856  1.00  0.00           N  
HETATM   26  C18 UNL     1      -6.836  -2.049  -1.119  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.330  -2.568   0.213  1.00  0.00           C  
HETATM   28  N9  UNL     1      -8.159  -1.533   0.795  1.00  0.00           N  
HETATM   29  C20 UNL     1      -7.588  -0.260   0.417  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.064  -0.334   0.305  1.00  0.00           C  
HETATM   31  O1  UNL     1      -2.149  -1.316  -0.266  1.00  0.00           O  
HETATM   32  H1  UNL     1      -0.607   5.729  -0.643  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.944   3.993  -0.764  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.609   4.648  -1.511  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.214   4.574   1.451  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.319   5.247   0.871  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.049   3.180  -0.096  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.766   3.053   1.656  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.637   2.257   0.278  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.643  -1.762   0.865  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.654   0.882   1.978  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.962   1.053   0.259  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.493  -0.773   2.169  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.123   0.790   1.574  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.724  -2.754   0.683  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.587  -3.732  -1.400  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.312   0.066  -2.959  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.439   1.101  -0.889  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.057  -2.463   0.020  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.404  -2.512  -1.616  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.645  -2.550   0.161  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.481  -2.900  -1.763  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.690  -1.582  -1.651  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.519  -2.770   0.932  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.890  -3.525   0.093  1.00  0.00           H  
HETATM   56  H25 UNL     1      -9.129  -1.641   0.394  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.815   0.534   1.167  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.966   0.116  -0.555  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.603  -0.694   1.229  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.738   0.727   0.168  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39
CONECT    5    6    6   19
CONECT    6    7
CONECT    7    8   17   17
CONECT    8    9   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   12   16
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15
CONECT   15   16   16   47
CONECT   16   48
CONECT   17   18
CONECT   18   19   19   49
CONECT   19   20
CONECT   20   21   21   31
CONECT   21   22
CONECT   22   23   23
CONECT   23   24   31
CONECT   24   25   50   51
CONECT   25   26   30
CONECT   26   27   52   53
CONECT   27   28   54   55
CONECT   28   29   56
CONECT   29   30   57   58
CONECT   30   59   60
END

HMDB0259625
     RDKit          3D
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-pr...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.1105    4.7404   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    4.4730    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    3.1446    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.0380    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7259    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.5449    0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.6560    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.8176    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.3223    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -0.0680    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.7505    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -2.1067   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584   -2.6462   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -1.8729   -2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -0.5295   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    0.0282   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.7206    0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6038    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.3479    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.2562   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    0.7694   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.3589   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -0.9816   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.9058   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.1140   -0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -2.0493   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295   -2.5683    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -1.5331    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -0.2600    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.3344    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.3164   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    5.7287   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.9929   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    4.6483   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    4.5745    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    5.2474    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    3.1804   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    3.0527    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.2567    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -1.7625    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.8819    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    1.0528    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7729    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    0.7905    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.7544    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -3.7324   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    0.0663   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    1.1015   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.4626    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044   -2.5118   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5496    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813   -2.8996   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -1.5820   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -2.7702    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8901   -3.5253    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.6406    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152    0.5337    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    0.1163   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -0.6939    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    0.7268    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 19  5  1  0
 31 20  1  0
 16 11  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉N₉O

Average Molecular Weight

423.525

Monoisotopic Molecular Weight

423.24950659

IUPAC Name

5-{5-[(piperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl}-N4-propyl-N2-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

Traditional Name

5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-N4-propyl-N2-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1

InChI Identifier

InChI=1S/C21H29N9O/c1-2-6-24-19-17(20-29-28-18(31-20)15-30-12-10-23-11-13-30)14-26-21(27-19)25-9-5-16-3-7-22-8-4-16/h3-4,7-8,14,23H,2,5-6,9-13,15H2,1H3,(H2,24,25,26,27)

InChI Key

AOGSXPPPFJBSRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Imidolactam
Piperazine
Pyridine
1,3,4-oxadiazole
Azole
Heteroaromatic compound
Oxadiazole
Tertiary aliphatic amine
Tertiary amine
Secondary aliphatic amine
Oxacycle
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	0.43	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.5 m³·mol⁻¹	ChemAxon
Polarizability	47.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.736	30932474
DeepCCS	[M-H]-	191.378	30932474
DeepCCS	[M-2H]-	225.576	30932474
DeepCCS	[M+Na]+	200.804	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.6 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6849 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	478.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	265.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	345.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	703.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	61.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	862.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	475.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	264.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1	4198.1	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1	3679.0	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1	3983.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	3682.8	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	3725.8	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	5488.9	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	3685.0	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	3733.6	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	5449.2	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	3815.7	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	3798.9	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	5544.7	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	3625.8	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	3498.0	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C	5162.3	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	3746.8	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	3723.1	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	5299.1	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	3765.0	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	3726.7	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1	5247.2	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	3744.9	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	3519.4	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C)CC2)O1)[Si](C)(C)C	4963.6	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	3845.6	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	3916.9	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #1	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	5535.2	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	3853.2	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	3922.6	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #2	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1	5474.3	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	4025.6	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	3988.4	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,1TBDMS,isomer #3	CCCNC1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	5662.5	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	3943.8	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	3910.4	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCNCC2)O1)[Si](C)(C)C(C)(C)C	5180.8	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	4085.0	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	4076.7	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #2	CCCN(C1=NC(NCCC2=CC=NC=C2)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	5412.1	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	4121.3	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	4077.1	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,2TBDMS,isomer #3	CCCNC1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1	5336.9	Standard polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	4240.9	Semi standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	4112.4	Standard non polar	33892256
2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-,3TBDMS,isomer #1	CCCN(C1=NC(N(CCC2=CC=NC=C2)[Si](C)(C)C(C)(C)C)=NC=C1C1=NN=C(CN2CCN([Si](C)(C)C(C)(C)C)CC2)O1)[Si](C)(C)C(C)(C)C	5071.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-005d-6309000000-2409773361b40f38a7c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9692232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11517444

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)- (HMDB0259625)

MOL for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

3D MOL for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

3D SDF for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

3D-SDF for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

PDB for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

3D PDB for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

SMILES for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

INCHI for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

Structure for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

3D Structure for HMDB0259625 (2,4-Pyrimidinediamine, 5-(5-(1-piperazinylmethyl)-1,3,4-oxadiazol-2-yl)-N4-propyl-N2-(2-(4-pyridinyl)ethyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra