1M3

N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide

Created: 2013-03-26
Last modified:  2013-08-07

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count74
Aromatic Bond Count18
2D diagram of 1M3
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Chemical Component Summary

NameN-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)N-tert-butyl-3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
FormulaC26 H35 N7 O2 S
Molecular Weight509.667
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4
SMILESCACTVS3.370CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
SMILESOpenEye OEToolkits1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
Canonical SMILESCACTVS3.370 CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
InChIInChI1.03 InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKeyInChI1.03 JVDOKQYTTYUYDV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1995703
PubChem 16722832
ChEMBL CHEMBL1995703
ChEBI CHEBI:90304