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CC3

Summary
Name:N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
Formula:C21 H18 F3 N5 O
Formal charge:0
Formula weight:413.396 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits1.5.0N-[3-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc4cc(NC(=O)C3CC3)ccc4
SMILES_CANONICALCACTVS3.341FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
SMILESCACTVS3.341FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
InChIInChI1.03InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKeyInChI1.03RDTDWGQDFJPTPD-UHFFFAOYSA-N

218196

PDB entries from 2024-04-10

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