GR9

3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

Created: 2011-12-15
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count58
Aromatic Bond Count18
2D diagram of GR9
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Chemical Component Summary

Name3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)3-azanyl-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-yl-pyrazine-2-carboxamide
FormulaC21 H23 N7 O3 S
Molecular Weight453.517
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c3ccc(c2nc(C(=O)Nc1cccnc1)c(nc2)N)cc3)N4CCN(C)CC4
SMILESCACTVS3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N
Canonical SMILESCACTVS3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
Canonical SMILESOpenEye OEToolkits1.9.2 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N
InChIInChI1.03 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)
InChIKeyInChI1.03 FHCSBLWRGCOVPT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2177161
PubChem 10138980
ChEMBL CHEMBL2177161