BIJ

7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN-1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE

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

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count12
2D diagram of BIJ
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Chemical Component Summary

Name7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN-1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE
Systematic Name (OpenEye OEToolkits)7-[[(2Z)-5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]imino-5H-pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
FormulaC25 H28 Cl N7 O2
Molecular Weight493.989
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2N(C)Cc1cccc(c12)NC3=NC(\N=CC3Cl)=N/c4ccc(cc4OC)N5CCN(C)CC5
SMILESCACTVS3.341COc1cc(ccc1N=C2N=C[CH](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5
SMILESOpenEye OEToolkits1.5.0CN1CCN(CC1)c2ccc(c(c2)OC)N=C3N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl
Canonical SMILESCACTVS3.341 COc1cc(ccc1N=C2N=C[C@H](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits1.5.0 CN1CCN(CC1)c2ccc(c(c2)OC)/N=C\3/N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl
InChIInChI1.03 InChI=1S/C25H28ClN7O2/c1-31-9-11-33(12-10-31)17-7-8-19(21(13-17)35-3)29-25-27-14-18(26)23(30-25)28-20-6-4-5-16-15-32(2)24(34)22(16)20/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,28,29,30)/t18-/m0/s1
InChIKeyInChI1.03 YKRBTLCKGPASPO-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 49866705