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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:56 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide

Description

AZD2858, also known as azd 2858, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on AZD2858. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-n-pyridin-3-ylpyrazine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 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


  Mrv1652309112104142D          

 32 35  0  0  0  0            999 V2000
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 N   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END

HMDB0248784
     RDKit          3D
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.4851    0.3113    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -0.8072    0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.4533    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.2331    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.4587    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -1.1697   -1.4958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4648   -0.3376   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -2.4601   -2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.2609   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.9351   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.2397   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.1421   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.8701   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.2358   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    3.8767   -0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    3.1940    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    3.8659    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.8211    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.0415    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    1.6716    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.3509    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2501    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.8770    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -1.7698    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -3.1145    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -3.4801    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -2.6182    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.1898   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.7796   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.0962   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -2.4319   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -1.8852   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    1.1713    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    0.0329   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    0.5926   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    0.4939    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.2604    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.1023    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747    0.5869   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -2.0164   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.7373   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    3.8116   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.1174   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.1116    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7901    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    0.1638    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917   -1.5000    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -3.8503    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -2.9554    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    2.8459   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    1.5984   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -3.0055   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.1951    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -2.7212    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -1.6472   -1.0775 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  2  0
 12 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  9  1  0
 28 13  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
M  END


  Mrv1652309112104142D          

 32 35  0  0  0  0            999 V2000
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 N   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248784

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)

> <INCHI_KEY>
FHCSBLWRGCOVPT-UHFFFAOYSA-N

> <FORMULA>
C21H23N7O3S

> <MOLECULAR_WEIGHT>
453.52

> <EXACT_MASS>
453.158308803

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59654350335343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.1470734100000002

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64335191491115

> <JCHEM_PKA_STRONGEST_BASIC>
6.01390267612592

> <JCHEM_POLAR_SURFACE_AREA>
134.41

> <JCHEM_REFRACTIVITY>
122.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-6-[4-(4-methylpiperazin-1-ylsulfonyl)phenyl]-N-(pyridin-3-yl)pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248784
     RDKit          3D
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.4851    0.3113    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -0.8072    0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.4533    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.2331    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.4587    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -1.1697   -1.4958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4648   -0.3376   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -2.4601   -2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.2609   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.9351   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.2397   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.1421   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.8701   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.2358   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    3.8767   -0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    3.1940    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    3.8659    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.8211    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.0415    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    1.6716    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.3509    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2501    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.8770    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -1.7698    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -3.1145    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -3.4801    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -2.6182    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.1898   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.7796   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.0962   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -2.4319   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -1.8852   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    1.1713    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    0.0329   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    0.5926   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    0.4939    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.2604    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.1023    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747    0.5869   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -2.0164   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.7373   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    3.8116   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.1174   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.1116    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7901    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    0.1638    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917   -1.5000    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -3.8503    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -2.9554    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    2.8459   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    1.5984   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -3.0055   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.1951    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -2.7212    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -1.6472   -1.0775 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  2  0
 12 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  9  1  0
 28 13  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  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      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      12.003 -13.090   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      12.003 -14.630   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      10.463 -14.630   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.543 -14.630   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.337 -23.100   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669 -21.560   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       9.336 -25.410   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.668 -28.490   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.003 -25.410   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0248784
HETATM    1  C1  UNL     1      -7.485   0.311   0.219  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.894  -0.807   0.889  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.711  -0.453   1.643  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.592  -0.233   0.683  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.243  -1.459   0.043  1.00  0.00           N  
HETATM    6  S1  UNL     1      -3.498  -1.170  -1.496  1.00  0.00           S  
HETATM    7  O1  UNL     1      -4.465  -0.338  -2.308  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.220  -2.460  -2.210  1.00  0.00           O  
HETATM    9  C4  UNL     1      -2.034  -0.261  -1.188  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.856  -0.935  -0.965  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.300  -0.240  -0.723  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.316   1.142  -0.695  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.550   1.870  -0.436  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.632   3.236  -0.395  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.816   3.877  -0.147  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.952   3.194   0.067  1.00  0.00           C  
HETATM   17  N4  UNL     1       5.184   3.866   0.324  1.00  0.00           N  
HETATM   18  C11 UNL     1       3.879   1.821   0.027  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.100   1.041   0.257  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.156   1.672   0.479  1.00  0.00           O  
HETATM   21  N5  UNL     1       5.085  -0.351   0.228  1.00  0.00           N  
HETATM   22  C13 UNL     1       6.165  -1.250   0.427  1.00  0.00           C  
HETATM   23  C14 UNL     1       7.452  -0.877   0.701  1.00  0.00           C  
HETATM   24  C15 UNL     1       8.466  -1.770   0.886  1.00  0.00           C  
HETATM   25  C16 UNL     1       8.172  -3.115   0.792  1.00  0.00           C  
HETATM   26  N6  UNL     1       6.906  -3.480   0.523  1.00  0.00           N  
HETATM   27  C17 UNL     1       5.908  -2.618   0.340  1.00  0.00           C  
HETATM   28  N7  UNL     1       2.716   1.190  -0.216  1.00  0.00           N  
HETATM   29  C18 UNL     1      -0.872   1.780  -0.920  1.00  0.00           C  
HETATM   30  C19 UNL     1      -2.061   1.096  -1.169  1.00  0.00           C  
HETATM   31  C20 UNL     1      -5.284  -2.432  -0.016  1.00  0.00           C  
HETATM   32  C21 UNL     1      -6.666  -1.885  -0.030  1.00  0.00           C  
HETATM   33  H1  UNL     1      -7.586   1.171   0.913  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.543   0.033  -0.054  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.981   0.593  -0.722  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.912   0.494   2.179  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.432  -1.260   2.330  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.695   0.102   1.281  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.775   0.587  -0.040  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.803  -2.016  -0.974  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.257  -0.737  -0.541  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.730   3.812  -0.564  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.862   4.117  -0.424  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.407   4.112   1.302  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.129  -0.790   0.029  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.708   0.164   0.780  1.00  0.00           H  
HETATM   47  H15 UNL     1       9.492  -1.500   1.103  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.928  -3.850   0.928  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.882  -2.955   0.121  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.955   2.846  -0.918  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.989   1.598  -1.345  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.144  -3.005  -0.980  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.116  -3.195   0.782  1.00  0.00           H  
HETATM   54  H22 UNL     1      -7.358  -2.721   0.283  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.981  -1.647  -1.078  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   32
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   31
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   30
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   29
CONECT   13   14   14   28
CONECT   14   15   42
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   43   44
CONECT   18   19   28   28
CONECT   19   20   20   21
CONECT   21   22   45
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27
CONECT   27   49
CONECT   29   30   30   50
CONECT   30   51
CONECT   31   32   52   53
CONECT   32   54   55
END

HMDB0248784
     RDKit          3D
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.4851    0.3113    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941   -0.8072    0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.4533    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.2331    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.4587    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -1.1697   -1.4958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4648   -0.3376   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -2.4601   -2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.2609   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.9351   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.2397   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.1421   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.8701   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.2358   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    3.8767   -0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    3.1940    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    3.8659    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.8211    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.0415    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    1.6716    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.3509    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.2501    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.8770    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -1.7698    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -3.1145    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -3.4801    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -2.6182    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.1898   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.7796   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.0962   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -2.4319   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -1.8852   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    1.1713    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    0.0329   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    0.5926   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    0.4939    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -1.2604    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.1023    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747    0.5869   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -2.0164   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.7373   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    3.8116   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.1174   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.1116    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7901    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    0.1638    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917   -1.5000    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -3.8503    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -2.9554    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    2.8459   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    1.5984   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -3.0055   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -3.1951    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -2.7212    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -1.6472   -1.0775 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18 28  2  0
 12 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
 30  9  1  0
 28 13  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N-3-pyridinyl-2-pyrazinecarboxamide	ChEBI
AZD 2858	ChEBI
AZD-2858	ChEBI
3-Amino-6-[4-[(4-methyl-1-piperazinyl)sulphonyl]phenyl]-N-3-pyridinyl-2-pyrazinecarboxamide	Generator
3-Amino-6-{4-[(4-methylpiperazin-1-yl)sulphonyl]phenyl}-N-pyridin-3-ylpyrazine-2-carboxamide	Generator

Chemical Formula

C₂₁H₂₃N₇O₃S

Average Molecular Weight

453.52

Monoisotopic Molecular Weight

453.158308803

IUPAC Name

3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide

Traditional Name

3-amino-6-[4-(4-methylpiperazin-1-ylsulfonyl)phenyl]-N-(pyridin-3-yl)pyrazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CN=CC=C1

InChI Identifier

InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)

InChI Key

FHCSBLWRGCOVPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Pyrazine carboxylic acid or derivatives
Pyrazinecarboxamide
2-heteroaryl carboxamide
Aminopyrazine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Piperazine
Pyrazine
Pyridine
Imidolactam
Organosulfonic acid amide
Heteroaromatic compound
Vinylogous amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.33	ALOGPS
logP	1.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.53 m³·mol⁻¹	ChemAxon
Polarizability	47.6 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]+	208.449	30932474
DeepCCS	[M-H]-	206.053	30932474
DeepCCS	[M-2H]-	238.952	30932474
DeepCCS	[M+Na]+	214.436	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide	CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CN=CC=C1	6126.1	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide	CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CN=CC=C1	4450.6	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide	CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CN=CC=C1	4537.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4446.8	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	3960.9	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	6499.3	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	4135.1	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	3960.9	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	6414.4	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4267.5	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4161.9	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	6198.5	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	4147.0	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	4095.0	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	5812.0	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	4062.2	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	4285.7	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C)=N3)C=C2)CC1	5419.8	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4656.2	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4247.8	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	6498.0	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	4387.6	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	4225.9	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,1TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	6397.5	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4675.5	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	4681.7	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)NC4=CC=CN=C4)=N3)C=C2)CC1	6150.6	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	4525.4	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	4639.9	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,2TBDMS,isomer #2	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	5785.1	Standard polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	4605.9	Semi standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	5043.1	Standard non polar	33892256
3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide,3TBDMS,isomer #1	CN1CCN(S(=O)(=O)C2=CC=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)N(C4=CC=CN=C4)[Si](C)(C)C(C)(C)C)=N3)C=C2)CC1	5416.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9002000000-c09b835ed42c5157683a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 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 - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 10V, Positive-QTOF	splash10-0udi-0100900000-9ddeaea9f97201a05f34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 20V, Positive-QTOF	splash10-0ik9-3319300000-2685d7c321a93429b2bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 40V, Positive-QTOF	splash10-00r2-9001100000-19b6222503b3858c69e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 10V, Negative-QTOF	splash10-0udi-0100900000-e1b213b0683040198cf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 20V, Negative-QTOF	splash10-0a4i-1109200000-1e5279613561ac29662e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide 40V, Negative-QTOF	splash10-0006-9118400000-abb08ce006f85e42e824	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

8314492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10138980

PDB ID

Not Available

ChEBI ID

167652

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 3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide (HMDB0248784)

MOL for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

3D MOL for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

3D SDF for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

3D-SDF for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

PDB for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

3D PDB for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

SMILES for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

INCHI for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

Structure for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

3D Structure for HMDB0248784 (3-Amino-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}-N-Pyridin-3-Ylpyrazine-2-Carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra