3O4

N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide

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

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count55
Aromatic Bond Count18
2D diagram of 3O4

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Chemical Component Summary

NameN-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
Systematic Name (OpenEye OEToolkits)N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
FormulaC22 H23 N5 O2
Molecular Weight389.45
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
SMILESCACTVS3.385CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILESOpenEye OEToolkits1.9.2CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
Canonical SMILESCACTVS3.385 CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Canonical SMILESOpenEye OEToolkits1.9.2 CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
InChIInChI1.03 InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyInChI1.03 RMBHIVQOFNFWFU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1077458
PubChem 24877326
ChEMBL CHEMBL1077458