BII

2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMINO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)PYRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMIDE

Created: 2008-08-28
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count72
Aromatic Bond Count12
2D diagram of BII
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Chemical Component Summary

Name2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMINO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)PYRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)2-[[5-chloro-2-[[2-methoxy-4-[(3R)-3-methylaminopyrrolidin-1-yl]-1-cyclohexa-2,5-dienylidene]amino]pyrimidin-4-yl]amino]-N-propan-2-yl-benzenesulfonamide
FormulaC25 H32 Cl N7 O3 S
Molecular Weight546.085
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(NC(C)C)c1ccccc1Nc2nc(ncc2Cl)/N=C3/C(OC)=CC(C=C3)N4CCC(NC)C4
SMILESCACTVS3.341CN[CH]1CCN(C1)[CH]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC
SMILESOpenEye OEToolkits1.5.0CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CCC(C4)NC)Cl
Canonical SMILESCACTVS3.341 CN[C@@H]1CCN(C1)[C@@H]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CC[C@H](C4)NC)Cl
InChIInChI1.03 InChI=1S/C25H32ClN7O3S/c1-16(2)32-37(34,35)23-8-6-5-7-21(23)29-24-19(26)14-28-25(31-24)30-20-10-9-18(13-22(20)36-4)33-12-11-17(15-33)27-3/h5-10,13-14,16-18,27,32H,11-12,15H2,1-4H3,(H,28,29,31)/b30-20+/t17-,18?/m1/s1
InChIKeyInChI1.03 GLVPQZCTTHRANR-ZYGFWXSESA-N

Related Resource References

Resource NameReference
PubChem 52945394