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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:32:25 UTC

Update Date

2021-09-26 23:02:00 UTC

HMDB ID

HMDB0250510

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine

Description

N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7h-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 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

  Mrv1533004241522462D          

 27 29  0  0  0  0            999 V2000
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6849    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END

HMDB0250510
     RDKit          3D
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.4012    0.5544   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.7258   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.5398   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.3597   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0308    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.1490    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.2078    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.4854    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.8123    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.3954    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -3.8641    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -1.5971    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.2736    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3194    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.6640   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    2.7149   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.8794   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.7011   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    0.4778   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.0482    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.3592    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -0.2880    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.0170   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -0.2356   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5459   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7762   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.3450   -2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.8922   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.3248   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096    0.3305   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.3245   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -1.3041   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.5718   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.3150   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.4507   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.4040   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    1.2231    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.5140    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.1789    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.5298    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.2217    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -4.0136    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -4.4773    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -4.1047    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    3.6959   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    2.5825    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    2.8058   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.8419   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.0351    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.1861    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.4596    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.7032    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -0.9121   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    0.6866   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -0.8354    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    0.7852   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.9857   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    2.4722   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.0717   -3.3085 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
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 14  8  1  0
 26 19  1  0
 18 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

  Mrv1533004241522462D          

 27 29  0  0  0  0            999 V2000
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6849    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250510

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3

> <INCHI_KEY>
FHQYJZCJRZHINA-UHFFFAOYSA-N

> <FORMULA>
C23H32N4

> <MOLECULAR_WEIGHT>
364.537

> <EXACT_MASS>
364.262697046

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.807636547023016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
7.3560079740000015

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
5.691281526012327

> <JCHEM_POLAR_SURFACE_AREA>
33.95

> <JCHEM_REFRACTIVITY>
126.90849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250510
     RDKit          3D
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.4012    0.5544   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.7258   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.5398   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.3597   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0308    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.1490    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.2078    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.4854    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.8123    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.3954    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -3.8641    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -1.5971    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.2736    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3194    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.6640   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    2.7149   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.8794   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.7011   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    0.4778   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.0482    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.3592    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -0.2880    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.0170   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -0.2356   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5459   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7762   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.3450   -2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.8922   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.3248   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096    0.3305   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.3245   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -1.3041   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.5718   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.3150   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.4507   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.4040   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    1.2231    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.5140    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.1789    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.5298    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.2217    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -4.0136    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -4.4773    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -4.1047    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    3.6959   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    2.5825    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    2.8058   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.8419   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.0351    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.1861    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.4596    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.7032    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -0.9121   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    0.6866   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -0.8354    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    0.7852   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.9857   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    2.4722   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.0717   -3.3085 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
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 14  8  1  0
 26 19  1  0
 18 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -4.056   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.516  -4.056   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.286  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.516  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -2.723   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.516  -1.389   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.286  -0.055   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.826  -0.055   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.596  -1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.826  -2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.857  -3.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.264  -3.241   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.103  -1.709   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.247  -0.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.927   0.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.071   1.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.536   1.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.856  -0.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.712  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.032  -2.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.680   2.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.462   1.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.537  -5.373   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.516   1.278   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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   18                                                            
CONECT   26   14                                                            
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250510
HETATM    1  C1  UNL     1      -6.401   0.554  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.620  -0.726  -1.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.326  -0.540  -1.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.310   0.360  -1.127  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.812   0.031   0.164  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.529   0.149   1.403  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.625  -0.208   2.583  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.460  -0.485   0.243  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.350  -1.812   0.457  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.141  -2.395   0.508  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.001  -3.864   0.745  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.928  -1.597   0.336  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.866  -0.274   0.121  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.378   0.319   0.071  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.240   1.664  -0.147  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.272   2.715  -0.268  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.129   1.879  -0.230  1.00  0.00           C  
HETATM   18  N4  UNL     1       1.783   0.701  -0.067  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.175   0.478  -0.083  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.789  -0.048   1.020  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.966  -0.359   2.210  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.162  -0.288   1.033  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.892   0.017  -0.090  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.376  -0.236  -0.105  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.292   0.546  -1.207  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.910   0.776  -1.192  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.250   1.345  -2.386  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.894   0.892  -1.753  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.748   1.325  -0.353  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.210   0.330  -0.100  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.670  -1.325  -0.125  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.272  -1.304  -1.783  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.836  -1.572  -1.747  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.463  -0.315  -2.809  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.663   1.451  -1.148  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.459   0.404  -1.877  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.834   1.223   1.597  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.403  -0.514   1.518  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.274  -0.179   3.507  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.815   0.530   2.633  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.228  -1.222   2.549  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.148  -4.014   1.844  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.651  -4.477   0.121  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.092  -4.105   0.582  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.814   3.696  -0.002  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.113   2.583   0.457  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.687   2.806  -1.275  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.584   2.842  -0.399  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.546  -0.035   3.117  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.023   0.186   2.247  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.867  -1.460   2.337  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.674  -0.703   1.889  1.00  0.00           H  
HETATM   53  H26 UNL     1       7.579  -0.912  -0.983  1.00  0.00           H  
HETATM   54  H27 UNL     1       7.959   0.687  -0.152  1.00  0.00           H  
HETATM   55  H28 UNL     1       7.634  -0.835   0.794  1.00  0.00           H  
HETATM   56  H29 UNL     1       5.845   0.785  -2.084  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.210   0.986  -2.510  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.300   2.472  -2.365  1.00  0.00           H  
HETATM   59  H32 UNL     1       3.815   1.072  -3.309  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    8
CONECT    6    7   37   38
CONECT    7   39   40   41
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   42   43   44
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   22
CONECT   21   49   50   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   24   53   54   55
CONECT   25   26   26   56
CONECT   26   27
CONECT   27   57   58   59
END

HMDB0250510
     RDKit          3D
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -6.4012    0.5544   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.7258   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.5398   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.3597   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0308    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    0.1490    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.2078    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.4854    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.8123    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.3954    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -3.8641    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -1.5971    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.2736    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3194    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.6640   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    2.7149   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.8794   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.7011   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    0.4778   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.0482    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.3592    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -0.2880    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.0170   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -0.2356   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5459   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7762   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.3450   -2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.8922   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    1.3248   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096    0.3305   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.3245   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -1.3041   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.5718   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.3150   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.4507   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.4040   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    1.2231    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.5140    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.1789    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.5298    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.2217    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -4.0136    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -4.4773    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -4.1047    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    3.6959   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    2.5825    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    2.8058   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.8419   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.0351    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.1861    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.4596    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -0.7032    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -0.9121   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    0.6866   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -0.8354    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    0.7852   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.9857   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    2.4722   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.0717   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-D)pyrimidin-4-yl)ethylamine	MeSH

Chemical Formula

C₂₃H₃₂N₄

Average Molecular Weight

364.537

Monoisotopic Molecular Weight

364.262697046

IUPAC Name

N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Traditional Name

N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

CAS Registry Number

Not Available

SMILES

CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C

InChI Identifier

InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3

InChI Key

FHQYJZCJRZHINA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

1-phenylpyrrole
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Dialkylarylamine
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Azacycle
Amine
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
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	6.05	ALOGPS
logP	7.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	5.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	33.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.91 m³·mol⁻¹	ChemAxon
Polarizability	44.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.895	30932474
DeepCCS	[M-H]-	197.276	30932474
DeepCCS	[M-2H]-	231.828	30932474
DeepCCS	[M+Na]+	207.178	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C	3425.3	Standard polar	33892256
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C	2723.6	Standard non polar	33892256
Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine	CCCCN(CC)C1=NC(C)=NC2=C1C(C)=CN2C1=C(C)C=C(C)C=C1C	2788.9	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 - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bp-3129000000-196fda4a42460c15d1a3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 10V, Positive-QTOF	splash10-014i-0009000000-dbf2600ff2c258ba7acd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 20V, Positive-QTOF	splash10-066r-0019000000-2ef6c459005b03dd3f2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 40V, Positive-QTOF	splash10-055v-0593000000-de6346570ea46f7557d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 10V, Negative-QTOF	splash10-03di-0009000000-45b486629bcb07828c2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 20V, Negative-QTOF	splash10-03di-0019000000-4690f32b1a02c7ecda8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine 40V, Negative-QTOF	splash10-03dl-0491000000-c5c136700691dc536c55	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

4470592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311055

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 Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine (HMDB0250510)

MOL for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

3D MOL for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

3D SDF for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

3D-SDF for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

PDB for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

3D PDB for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

SMILES for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

INCHI for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

Structure for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

3D Structure for HMDB0250510 (Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra