R86

2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE

Created: 2007-02-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count1
Bond Count75
Aromatic Bond Count18
2D diagram of R86
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Chemical Component Summary

Name2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE
Systematic Name (OpenEye OEToolkits)2-[(2R)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethanamide
FormulaC27 H35 N7 O3
Molecular Weight505.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N3CCN(c1nc(nc(c1)C)n2ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C
SMILESCACTVS3.341COc1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
SMILESOpenEye OEToolkits1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C
Canonical SMILESCACTVS3.341 COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc(nc(n1)n2ccnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C
InChIInChI1.03 InChI=1S/C27H35N7O3/c1-19(2)26(36)34-14-13-32(24-15-20(3)30-27(31-24)33-12-11-28-18-33)17-22(34)16-25(35)29-10-9-21-5-7-23(37-4)8-6-21/h5-8,11-12,15,18-19,22H,9-10,13-14,16-17H2,1-4H3,(H,29,35)/t22-/m1/s1
InChIKeyInChI1.03 TXTGZZWQXUQSGH-JOCHJYFZSA-N

Related Resource References

Resource NameReference
PubChem 49867575