0JF

(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide

Created:2012-01-23
Last modified:  2012-01-23

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count18
2D diagram of 0JF

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Chemical Component Summary

Name(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3S)-N-[(4-methylphenyl)methyl]-1-[2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]piperidine-3-carboxamide
FormulaC27 H33 N5 O4
Molecular Weight491.582
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccc(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
SMILESCACTVS3.370COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
Canonical SMILESCACTVS3.370 COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
InChIInChI1.03 InChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
InChIKeyInChI1.03 BAQAWVMHTOQJCI-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 56596558
ChEMBL CHEMBL2023534