O19

(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

Created:2012-09-21
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count18
2D diagram of O19

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Chemical Component Summary

Name(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
FormulaC25 H28 N6 O2
Molecular Weight444.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
SMILESCACTVS3.385O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[CH]5CCCN5
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)C5CCCN5
Canonical SMILESCACTVS3.385 O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5
InChIInChI1.03 InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1
InChIKeyInChI1.03 ISOCDPQFIXDIMS-HSZRJFAPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2208034
PubChem 57991377
ChEMBL CHEMBL2208034