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SummaryGeometryRelated PDB entries

FPX

Summary
Name:N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
Formula:C29 H22 F3 N5 O2
Formal charge:0
Formula weight:529.512 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.7.2N-[4-methyl-3-(8-methyl-7-oxidanylidene-2-phenylazanyl-pyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)C(=O)Nc5cc(C4=Cc2c(nc(nc2)Nc3ccccc3)N(C4=O)C)c(cc5)C
InChIInChI1.03InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyInChI1.03IMLLFFIWQIAPHC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
SMILESCACTVS3.370CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F

227111

PDB entries from 2024-11-06

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