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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:25:21 UTC

Update Date

2021-09-26 23:14:56 UTC

HMDB ID

HMDB0258189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

Description

2-(5-chloro-2-fluorophenyl)-N-(1,4-dihydropyridin-4-ylidene)pteridin-4-amine belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review very few articles have been published on 2-(5-chloro-2-fluorophenyl)-N-(1,4-dihydropyridin-4-ylidene)pteridin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(5-chloro-2-fluorophenyl)-n-(pyridin-4-yl)pteridin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine 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


  Mrv1652309112121252D          

 25 28  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  8 17  1  0  0  0  0
 16 18  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

HMDB0258189
     RDKit          3D
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    0.6998   -2.5328   -0.5817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.1795   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -3.1402   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -2.7972   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.4858   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -1.0689   -0.6926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.5670   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.8733   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.2132   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.0046    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    0.9753    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.8326    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.3777    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.6264    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.7937    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -2.6984    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.5261    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.3742    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.2746    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.3200    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    4.5626    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    4.8173    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    3.7967    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.5401    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.4810   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -4.1620   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -3.5894   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.4661   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.7073    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.6912    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -3.7667    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -1.5365   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.5973   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    5.3830    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    5.8154    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 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  2  0
  8  2  1  0
 25  9  1  0
 18 13  1  0
 24 19  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
M  END


  Mrv1652309112121252D          

 25 28  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 16 18  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258189

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(C=C(Cl)C=C1)C1=NC2=NC=CN=C2C(NC2=CC=NC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10ClFN6/c18-10-1-2-13(19)12(9-10)15-24-16-14(21-7-8-22-16)17(25-15)23-11-3-5-20-6-4-11/h1-9H,(H,20,22,23,24,25)

> <INCHI_KEY>
BERLXWPRSBJFHO-UHFFFAOYSA-N

> <FORMULA>
C17H10ClFN6

> <MOLECULAR_WEIGHT>
352.76

> <EXACT_MASS>
352.0639502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87257444796818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4963283356666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.732637361152033

> <JCHEM_PKA_STRONGEST_BASIC>
7.6158400880087

> <JCHEM_POLAR_SURFACE_AREA>
76.48

> <JCHEM_REFRACTIVITY>
102.7626

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258189
     RDKit          3D
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    0.6998   -2.5328   -0.5817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.1795   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -3.1402   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -2.7972   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.4858   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -1.0689   -0.6926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.5670   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.8733   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.2132   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.0046    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    0.9753    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.8326    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.3777    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.6264    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.7937    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -2.6984    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.5261    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.3742    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.2746    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.3200    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    4.5626    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    4.8173    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    3.7967    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.5401    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.4810   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -4.1620   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -3.5894   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.4661   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.7073    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.6912    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -3.7667    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -1.5365   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.5973   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    5.3830    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    5.8154    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 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  2  0
  8  2  1  0
 25  9  1  0
 18 13  1  0
 24 19  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       1.334   2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    8                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0258189
HETATM    1  F1  UNL     1       0.700  -2.533  -0.582  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.995  -2.179  -0.594  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.988  -3.140  -0.832  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.320  -2.797  -0.861  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.697  -1.486  -0.652  1.00  0.00           C  
HETATM    6 CL1  UNL     1       6.400  -1.069  -0.693  1.00  0.00          CL  
HETATM    7  C5  UNL     1       3.713  -0.567  -0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.358  -0.873  -0.385  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.378   0.213  -0.138  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.081   0.005   0.000  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.823   0.975   0.201  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.204   0.833   0.335  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.947  -0.378   0.347  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.409  -1.626   0.570  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.155  -2.794   0.555  1.00  0.00           C  
HETATM   16  N3  UNL     1      -4.465  -2.698   0.311  1.00  0.00           N  
HETATM   17  C12 UNL     1      -5.079  -1.526   0.083  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.326  -0.374   0.100  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.301   2.275   0.259  1.00  0.00           C  
HETATM   20  N4  UNL     1      -1.137   3.320   0.459  1.00  0.00           N  
HETATM   21  C15 UNL     1      -0.632   4.563   0.514  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.715   4.817   0.374  1.00  0.00           C  
HETATM   23  N5  UNL     1       1.550   3.797   0.177  1.00  0.00           N  
HETATM   24  C17 UNL     1       1.040   2.540   0.121  1.00  0.00           C  
HETATM   25  N6  UNL     1       1.843   1.481  -0.076  1.00  0.00           N  
HETATM   26  H1  UNL     1       2.700  -4.162  -0.995  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.032  -3.589  -1.050  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.979   0.466  -0.255  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.802   1.707   0.443  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.361  -1.691   0.779  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.713  -3.767   0.732  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.139  -1.536  -0.106  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.782   0.597  -0.080  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.323   5.383   0.675  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.111   5.815   0.420  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6    7
CONECT    7    8    8   28
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   29
CONECT   13   14   14   18
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   18   18   32
CONECT   18   33
CONECT   19   20   24
CONECT   20   21   21
CONECT   21   22   34
CONECT   22   23   23   35
CONECT   23   24
CONECT   24   25   25
END

HMDB0258189
     RDKit          3D
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    0.6998   -2.5328   -0.5817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.1795   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -3.1402   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -2.7972   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.4858   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -1.0689   -0.6926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.5670   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.8733   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.2132   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.0046    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    0.9753    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.8326    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.3777    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.6264    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.7937    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -2.6984    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.5261    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.3742    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    2.2746    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    3.3200    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    4.5626    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    4.8173    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    3.7967    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.5401    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.4810   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -4.1620   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -3.5894   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.4661   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.7073    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.6912    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -3.7667    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -1.5365   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.5973   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    5.3830    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    5.8154    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 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  2  0
  8  2  1  0
 25  9  1  0
 18 13  1  0
 24 19  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₀ClFN₆

Average Molecular Weight

352.76

Monoisotopic Molecular Weight

352.0639502

IUPAC Name

2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

Traditional Name

2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine

CAS Registry Number

Not Available

SMILES

FC1=C(C=C(Cl)C=C1)C1=NC2=NC=CN=C2C(NC2=CC=NC=C2)=N1

InChI Identifier

InChI=1S/C17H10ClFN6/c18-10-1-2-13(19)12(9-10)15-24-16-14(21-7-8-22-16)17(25-15)23-11-3-5-20-6-4-11/h1-9H,(H,20,22,23,24,25)

InChI Key

BERLXWPRSBJFHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Aminopyridine
Aminopyrimidine
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyrazine
Pyridine
Pyrimidine
Heteroaromatic compound
Azacycle
Amine
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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)

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	ALOGPS
logP	3.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	7.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.76 m³·mol⁻¹	ChemAxon
Polarizability	33.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.944	30932474
DeepCCS	[M-H]-	176.586	30932474
DeepCCS	[M-2H]-	210.678	30932474
DeepCCS	[M+Na]+	185.906	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	173.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine	FC1=C(C=C(Cl)C=C1)C1=NC2=NC=CN=C2C(NC2=CC=NC=C2)=N1	4076.7	Standard polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine	FC1=C(C=C(Cl)C=C1)C1=NC2=NC=CN=C2C(NC2=CC=NC=C2)=N1	3091.3	Standard non polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine	FC1=C(C=C(Cl)C=C1)C1=NC2=NC=CN=C2C(NC2=CC=NC=C2)=N1	3494.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	3008.6	Semi standard non polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	2905.7	Standard non polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	4205.8	Standard polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	3168.3	Semi standard non polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	3066.7	Standard non polar	33892256
2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1)C1=NC(C2=CC(Cl)=CC=C2F)=NC2=NC=CN=C12	4238.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-3549000000-391cef9cd888313f853c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine 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

8491497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine (HMDB0258189)

MOL for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

3D MOL for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

3D SDF for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

3D-SDF for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

PDB for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

3D PDB for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

SMILES for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

INCHI for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

Structure for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

3D Structure for HMDB0258189 (2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra