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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:03:11 UTC

Update Date

2021-09-26 23:01:18 UTC

HMDB ID

HMDB0250080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile

Description

6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile, also known as chir-911 or CHIR99021, belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-((2-((4-(2,4-dichlorophenyl)-5-(4-methyl-1h-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 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

  Mrv1652309112109032D          

 32 35  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -9.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -7.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -5.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -5.0235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -7.8658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088  -10.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268  -10.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581  -11.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226  -12.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075  -12.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720  -13.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129  -13.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623  -14.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472  -15.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 10 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END

HMDB0250080
     RDKit          3D
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)am...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7824    2.6630   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    2.3892   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    3.2843   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    2.6197   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.3155   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.3368   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.7142   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -0.1611   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3802    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.2906    0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9653    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.6995   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.3642   -1.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.1506   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.8939   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    2.0681    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    2.2228   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    3.4182    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    4.3872    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    1.1563   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    0.0376   -1.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -1.7182    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.8756    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.3699    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.9109    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.3848    2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -2.3415    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -2.9561    2.0759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.8119    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -2.3243    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -2.9278   -1.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.1761   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.9988   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    2.4847   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526    3.7248   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    4.3595   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.7011   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -3.2334    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.9019    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.1388    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -2.6207   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.8625   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -2.0618   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.8438   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    2.8534    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    1.3027   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.1573    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -1.0241    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -3.5639   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    0.3441   -0.3555 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 23  6  1  0
 30 24  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 32 50  1  0
M  END

  Mrv1652309112109032D          

 32 35  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -9.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -7.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -5.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -5.0235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -7.8658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088  -10.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268  -10.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581  -11.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226  -12.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075  -12.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720  -13.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129  -13.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623  -14.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472  -15.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 10 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

> <INCHI_KEY>
AQGNHMOJWBZFQQ-UHFFFAOYSA-N

> <FORMULA>
C22H18Cl2N8

> <MOLECULAR_WEIGHT>
465.34

> <EXACT_MASS>
464.103148

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
48.19280667296715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.055706486333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.16562205820799

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.512537713887681

> <JCHEM_PKA_STRONGEST_BASIC>
6.394673869524991

> <JCHEM_POLAR_SURFACE_AREA>
115.19999999999999

> <JCHEM_REFRACTIVITY>
138.60299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-3H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250080
     RDKit          3D
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)am...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7824    2.6630   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    2.3892   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    3.2843   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    2.6197   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.3155   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.3368   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.7142   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -0.1611   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3802    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.2906    0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9653    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.6995   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.3642   -1.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.1506   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.8939   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    2.0681    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    2.2228   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    3.4182    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    4.3872    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    1.1563   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    0.0376   -1.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -1.7182    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.8756    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.3699    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.9109    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.3848    2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -2.3415    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -2.9561    2.0759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.8119    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -2.3243    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -2.9278   -1.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.1761   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.9988   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    2.4847   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526    3.7248   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    4.3595   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.7011   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -3.2334    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.9019    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.1388    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -2.6207   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.8625   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -2.0618   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.8438   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    2.8534    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    1.3027   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.1573    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -1.0241    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -3.5639   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    0.3441   -0.3555 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 23  6  1  0
 30 24  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 32 50  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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.247 -12.455   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.771 -13.920   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.231 -13.920   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.755 -12.455   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.326 -15.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.952 -16.573   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.047 -17.818   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.515 -17.657   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.111 -16.251   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.794 -15.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.168 -13.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.364 -13.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.990 -12.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.085 -10.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.447 -10.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.073 -12.352   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -1.711  -9.377   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0      -2.269 -14.683   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0      -0.390 -18.903   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.237 -20.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.669 -21.556   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.042 -22.963   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.947 -24.209   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.321 -25.616   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.226 -26.862   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.758 -26.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.384 -25.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.479 -24.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.663 -27.947   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -4.568 -29.192   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   14                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0250080
HETATM    1  C1  UNL     1      -5.782   2.663  -0.919  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.322   2.389  -0.774  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.300   3.284  -0.908  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.174   2.620  -0.697  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.460   1.316  -0.431  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.430   0.337  -0.118  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.100   0.714  -0.378  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.867  -0.161  -0.089  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.599  -1.380   0.437  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.669  -2.291   0.732  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.047  -1.965   0.492  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.337  -1.699  -0.960  1.00  0.00           C  
HETATM   13  N4  UNL     1       4.710  -1.364  -1.235  1.00  0.00           N  
HETATM   14  C10 UNL     1       5.340  -0.151  -0.860  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.696   0.894  -0.238  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.343   2.068   0.137  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.692   2.223  -0.114  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.350   3.418   0.269  1.00  0.00           C  
HETATM   19  N5  UNL     1       7.894   4.387   0.595  1.00  0.00           N  
HETATM   20  C15 UNL     1       7.316   1.156  -0.742  1.00  0.00           C  
HETATM   21  N6  UNL     1       6.675   0.038  -1.093  1.00  0.00           N  
HETATM   22  N7  UNL     1      -0.671  -1.718   0.676  1.00  0.00           N  
HETATM   23  C16 UNL     1      -1.733  -0.876   0.410  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.054  -1.370   0.781  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.686  -0.911   1.938  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.920  -1.385   2.334  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.574  -2.341   1.583  1.00  0.00           C  
HETATM   28 CL1  UNL     1      -7.152  -2.956   2.076  1.00  0.00          CL  
HETATM   29  C21 UNL     1      -4.971  -2.812   0.435  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.720  -2.324   0.044  1.00  0.00           C  
HETATM   31 CL2  UNL     1      -2.972  -2.928  -1.405  1.00  0.00          CL  
HETATM   32  N8  UNL     1      -3.763   1.176  -0.478  1.00  0.00           N  
HETATM   33  H1  UNL     1      -6.347   1.999  -0.235  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.034   2.485  -1.970  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.953   3.725  -0.595  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.424   4.360  -1.148  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.132   1.701  -0.806  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.397  -3.233   1.144  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.645  -2.902   0.732  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.327  -1.139   1.141  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.066  -2.621  -1.514  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.720  -0.862  -1.381  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.319  -2.062  -1.757  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.642   0.844  -0.024  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.778   2.853   0.624  1.00  0.00           H  
HETATM   46  H14 UNL     1       8.384   1.303  -0.929  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.139  -0.157   2.500  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.387  -1.024   3.217  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.495  -3.564  -0.145  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.384   0.344  -0.356  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   32
CONECT    3    4   36
CONECT    4    5    5
CONECT    5    6   32
CONECT    6    7    7   23
CONECT    7    8   37
CONECT    8    9    9
CONECT    9   10   22
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43
CONECT   14   15   15   21
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   20
CONECT   18   19   19   19
CONECT   20   21   21   46
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   25   30
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   29
CONECT   29   30   30   49
CONECT   30   31
CONECT   32   50
END

HMDB0250080
     RDKit          3D
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)am...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.7824    2.6630   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    2.3892   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    3.2843   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    2.6197   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.3155   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.3368   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.7142   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -0.1611   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3802    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -2.2906    0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9653    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.6995   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.3642   -1.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.1506   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.8939   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    2.0681    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    2.2228   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    3.4182    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    4.3872    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    1.1563   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    0.0376   -1.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -1.7182    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.8756    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.3699    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.9109    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.3848    2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -2.3415    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -2.9561    2.0759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -2.8119    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -2.3243    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -2.9278   -1.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.1761   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.9988   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    2.4847   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526    3.7248   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    4.3595   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.7011   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -3.2334    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.9019    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.1388    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -2.6207   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.8625   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -2.0618   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.8438   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    2.8534    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    1.3027   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.1573    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -1.0241    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -3.5639   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    0.3441   -0.3555 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 23  6  1  0
 30 24  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CHIR-911	ChEBI
CHIR-99021	ChEBI
CHIR99021	ChEBI
CT-99021	ChEBI

Chemical Formula

C₂₂H₁₈Cl₂N₈

Average Molecular Weight

465.34

Monoisotopic Molecular Weight

464.103148

IUPAC Name

6-[(2-{[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile

Traditional Name

6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-3H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

InChI Key

AQGNHMOJWBZFQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
5-phenylpyrimidine
1,3-dichlorobenzene
3-pyridinecarbonitrile
Aminopyridine
Aminopyrimidine
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyridine
Imidazole
Heteroaromatic compound
Azole
Nitrile
Carbonitrile
Azacycle
Secondary amine
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organochloride
Organonitrogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.3	ALOGPS
logP	4.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	6.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.6 m³·mol⁻¹	ChemAxon
Polarizability	48.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.027	30932474
DeepCCS	[M-H]-	198.631	30932474
DeepCCS	[M-2H]-	231.543	30932474
DeepCCS	[M+Na]+	207.048	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	208.7	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile	CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1	5829.9	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile	CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1	4439.4	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile	CC1=CN=C(N1)C1=CN=C(NCCNC2=NC=C(C=C2)C#N)N=C1C1=C(Cl)C=C(Cl)C=C1	4501.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	4136.8	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	3812.9	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	6479.4	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4095.1	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	3855.0	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	6328.2	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4076.1	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	3854.9	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	6265.5	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	4061.0	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	3704.2	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	5884.7	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	4047.1	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	3751.5	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	5822.3	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	3957.9	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	3785.8	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	5666.5	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	3997.5	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	3622.3	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C)[Si](C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C	5298.9	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4285.1	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4072.0	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #1	CC1=CN=C(C2=CN=C(NCCNC3=CC=C(C#N)C=N3)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	6313.2	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4212.0	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4106.2	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #2	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	6184.8	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4179.1	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4037.2	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,1TBDMS,isomer #3	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	6157.5	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4283.6	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4225.7	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCNC3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	5703.5	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4261.8	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4176.3	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #2	CC1=CN=C(C2=CN=C(NCCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	5686.7	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4176.4	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	4186.5	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,2TBDMS,isomer #3	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)[NH]1	5544.5	Standard polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4346.3	Semi standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	4267.5	Standard non polar	33892256
6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile,3TBDMS,isomer #1	CC1=CN=C(C2=CN=C(N(CCN(C3=CC=C(C#N)C=N3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2C2=CC=C(Cl)C=C2Cl)N1[Si](C)(C)C(C)(C)C	5247.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-1759500000-af9e3bd0db58c2729241	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 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 - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 10V, Positive-QTOF	splash10-014i-0000900000-52e812c01d7ce28d1cd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 20V, Positive-QTOF	splash10-014i-0002900000-e67295231e94b9bd5a47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 40V, Positive-QTOF	splash10-00dj-1925600000-c86a0bdaff402c27d98d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 10V, Negative-QTOF	splash10-03di-0000900000-a96e7c2acd6594a33587	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 20V, Negative-QTOF	splash10-03di-0104900000-d9927c148dedc4809a0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile 40V, Negative-QTOF	splash10-0159-8922100000-601acf41c2073651fec5	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

8131728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9956119

PDB ID

Not Available

ChEBI ID

91091

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 6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile (HMDB0250080)

MOL for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

3D MOL for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

3D SDF for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

3D-SDF for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

PDB for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

3D PDB for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

SMILES for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

INCHI for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

Structure for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

3D Structure for HMDB0250080 (6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra