VX6

CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE

Created: 2005-12-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count65
Aromatic Bond Count17
2D diagram of VX6
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Chemical Component Summary

NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
Systematic Name (OpenEye OEToolkits)N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-2H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
FormulaC23 H28 N8 O S
Molecular Weight464.586
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
SMILESCACTVS3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
SMILESOpenEye OEToolkits1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
Canonical SMILESCACTVS3.341 CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
InChIInChI1.03 InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyInChI1.03 GCIKSSRWRFVXBI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL572878
PubChem 5494449
ChEMBL CHEMBL572878
ChEBI CHEBI:91336