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C87

Summary
Name:Momelotinib
Formula:C23 H22 N6 O2
Formal charge:0
Formula weight:414.46 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChIKeyInChI1.03ZVHNDZWQTBEVRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILESCACTVS3.385O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N

217705

PDB entries from 2024-03-27

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