1J3

4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

Created: 2013-02-12
Last modified:  2013-05-29

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count1
Bond Count81
Aromatic Bond Count12
2D diagram of 1J3
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Chemical Component Summary

Name4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
Systematic Name (OpenEye OEToolkits)4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoranyl-5-methyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
FormulaC28 H37 F N8 O3
Molecular Weight552.644
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)CC(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5
SMILESCACTVS3.370COc1cc(ccc1Nc2ncc3N(C)C(=O)[C](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(C=C)F)C5CCCC5
Canonical SMILESCACTVS3.370 COc1cc(ccc1Nc2ncc3N(C)C(=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(C[C@@](C(=O)N4C)(C=C)F)C5CCCC5
InChIInChI1.03 InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/t28-/m1/s1
InChIKeyInChI1.03 IVRPFXYSCCXTAK-MUUNZHRXSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2392544
PubChem 25253376
ChEMBL CHEMBL2392544