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SummaryGeometryRelated PDB entries

U0D

Summary
Name:4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
Formula:C31 H36 F3 N7
Formal charge:0
Formula weight:563.66 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
OpenEye OEToolkits2.0.74-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-~{N}-(3,5-dimethylphenyl)pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C
InChIInChI1.03InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
InChIKeyInChI1.03XTJARSYKQDZEOI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4
SMILESCACTVS3.385CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C

250059

PDB entries from 2026-03-04

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