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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:30:49 UTC

Update Date

2021-09-26 23:17:24 UTC

HMDB ID

HMDB0259700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-

Description

Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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 Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- 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

HMDB0259700
     RDKit          3D
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7824   -0.1852    2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.0930    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.3439    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.3970    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.8211    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.8700   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.8612   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.8502   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.6982   -3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -0.0604   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.2353   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.6324   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.3584    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -1.3273    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.8757    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    0.5851    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.0568    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.9313    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.8103   -0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -2.1349   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.2472   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -3.0251   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -1.7995   -1.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2701   -1.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.1697    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3850   -0.0129    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.6265    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -1.0826    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.3446    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.3354    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.6039   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.0985   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.0676    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.8236    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.8638   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.8688   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1604   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    2.6734   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.5980   -3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.1822    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.6949   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -2.2222    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.4430    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -1.0808   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943    0.7169    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.1877   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.5190    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    2.1405    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.1022    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.7432    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -3.7625   -2.6356 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 10  1  0
 18 13  1  0
 24 20  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
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 11 41  1  0
 14 42  1  0
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 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
M  END

  Mrv1652309122100312D          

 24 26  0  0  0  0            999 V2000
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -7.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -7.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -6.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -7.2849    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 18  1  0  0  0  0
 12 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259700

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N6O/c1-2-3-5-10-22(11-12-24)16-13-15(21-8-6-4-7-9-21)20-17-18-14-19-23(16)17/h13-14,24H,2-12H2,1H3

> <INCHI_KEY>
JANOITYENFDMAC-UHFFFAOYSA-N

> <FORMULA>
C17H28N6O

> <MOLECULAR_WEIGHT>
332.452

> <EXACT_MASS>
332.232459546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44856612372507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{pentyl[5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.0411206476666672

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.576934373746937

> <JCHEM_PKA_STRONGEST_BASIC>
0.812119328337781

> <JCHEM_POLAR_SURFACE_AREA>
69.78999999999999

> <JCHEM_REFRACTIVITY>
108.93779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{pentyl[5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259700
     RDKit          3D
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7824   -0.1852    2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.0930    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.3439    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.3970    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.8211    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.8700   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.8612   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.8502   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.6982   -3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -0.0604   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.2353   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0563    0.5851    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.0568    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.9313    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.8103   -0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -2.1349   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.2472   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0986    0.6265    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0503   -0.3446    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.3354    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.6039   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.0985   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7452    2.6734   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.5980   -3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6177   -1.0808   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943    0.7169    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.1877   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.5190    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    2.1405    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.1022    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.7432    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -3.7625   -2.6356 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 10  1  0
 18 13  1  0
 24 20  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  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       2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771  -8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -9.597   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.621  -9.597   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.391  -8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.391  -5.596   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.391 -10.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931 -10.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.701 -12.265   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.931 -13.598   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.391 -13.598   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.361 -14.743   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.954 -14.116   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.115 -12.585   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.621 -12.265   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.241 -12.265   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.011 -10.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.551 -10.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.321 -12.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.551 -13.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.011 -13.598   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                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   14                                                  
CONECT   19   12   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0259700
HETATM    1  C1  UNL     1       6.782  -0.185   2.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.758  -0.093   0.964  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.394   0.344   1.490  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.467   0.397   0.313  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.067   0.821   0.705  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.181   0.870  -0.433  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.379   1.861  -1.435  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.416   1.850  -2.570  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.375   0.698  -3.311  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.119  -0.060  -0.555  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.146   0.235  -0.064  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.209  -0.632  -0.155  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.514  -0.358   0.339  1.00  0.00           N  
HETATM   14  C11 UNL     1      -4.539  -1.327   0.157  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.925  -0.876   0.403  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.056   0.585   0.746  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.004   1.057   1.696  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.671   0.931   1.002  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.968  -1.810  -0.753  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.753  -2.135  -1.242  1.00  0.00           C  
HETATM   21  N4  UNL     1      -0.313  -3.247  -1.865  1.00  0.00           N  
HETATM   22  C17 UNL     1       0.986  -3.025  -2.130  1.00  0.00           C  
HETATM   23  N5  UNL     1       1.357  -1.799  -1.685  1.00  0.00           N  
HETATM   24  N6  UNL     1       0.270  -1.270  -1.141  1.00  0.00           N  
HETATM   25  H1  UNL     1       7.319  -1.170   1.958  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.590   0.583   1.898  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.385  -0.013   3.064  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.099   0.626   0.191  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.649  -1.083   0.446  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.050  -0.345   2.283  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.552   1.335   1.962  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.476  -0.604  -0.166  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.908   1.099  -0.429  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.683   0.068   1.421  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.181   1.824   1.188  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.271   2.864  -0.934  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.402   1.869  -1.863  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.624   2.160  -2.275  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.745   2.673  -3.270  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.094   0.598  -3.959  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.291   1.182   0.402  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.495  -1.695  -0.911  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.300  -2.222   0.766  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.351  -1.443   1.281  1.00  0.00           H  
HETATM   45  H21 UNL     1      -6.618  -1.081  -0.439  1.00  0.00           H  
HETATM   46  H22 UNL     1      -7.094   0.717   1.173  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.030   1.188  -0.168  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.021   0.519   2.661  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.174   2.140   1.874  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.830   1.102   1.724  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.639   1.743   0.229  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.607  -3.763  -2.636  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   10
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   40
CONECT   10   11   11   24
CONECT   11   12   41
CONECT   12   13   19   19
CONECT   13   14   18
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   50   51
CONECT   19   20
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   23   52
CONECT   23   24
END

HMDB0259700
     RDKit          3D
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.7824   -0.1852    2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.0930    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.3439    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.3970    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.8211    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.8700   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.8612   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.8502   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.6982   -3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -0.0604   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.2353   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.6324   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.3584    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -1.3273    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.8757    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    0.5851    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.0568    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.9313    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.8103   -0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -2.1349   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.2472   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -3.0251   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -1.7995   -1.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2701   -1.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.1697    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    0.5830    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.0129    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.6265    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -1.0826    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.3446    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.3354    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.6039   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.0985   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.0676    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.8236    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.8638   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.8688   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1604   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    2.6734   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.5980   -3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.1822    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.6949   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -2.2222    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.4430    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -1.0808   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943    0.7169    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.1877   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.5190    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    2.1405    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.1022    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.7432    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -3.7625   -2.6356 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 10  1  0
 18 13  1  0
 24 20  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈N₆O

Average Molecular Weight

332.452

Monoisotopic Molecular Weight

332.232459546

IUPAC Name

2-{pentyl[5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

Traditional Name

2-{pentyl[5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethanol

CAS Registry Number

Not Available

SMILES

CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1

InChI Identifier

InChI=1S/C17H28N6O/c1-2-3-5-10-22(11-12-24)16-13-15(21-8-6-4-7-9-21)20-17-18-14-19-23(16)17/h13-14,24H,2-12H2,1H3

InChI Key

JANOITYENFDMAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Triazolopyrimidine
Dialkylarylamine
Aminopyrimidine
Piperidine
Pyrimidine
Imidolactam
Azole
Heteroaromatic compound
Triazole
1,2,4-triazole
Alkanolamine
Azacycle
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.31	ALOGPS
logP	3.04	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.58	ChemAxon
pKa (Strongest Basic)	0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.94 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	210.605	30932474
DeepCCS	[M+Na]+	186.172	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.0	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-	CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1	2752.8	Standard polar	33892256
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-	CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1	3095.4	Standard non polar	33892256
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-	CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1	3175.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc1-9374000000-2e18b878b2aaef2ffa36	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

106590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119335

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 Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)- (HMDB0259700)

MOL for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

3D MOL for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

3D SDF for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

3D-SDF for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

PDB for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

3D PDB for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

SMILES for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

INCHI for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

Structure for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

3D Structure for HMDB0259700 (Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra