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SummaryGeometryRelated PDB entries

A1BWW

Summary
Name:2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine
Formula:C26 H22 F3 N7 O
Formal charge:0
Formula weight:505.494 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine
OpenEye OEToolkits3.1.0.02-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5~{H}-pyrrolo[3,2-d]pyrimidine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1cc(nc1c1ccc(Cc2c[NH]c3cnc(nc32)c2c(ncnc2OC)C2CC2)cc1)C(F)(F)F
InChIInChI1.06InChI=1S/C26H22F3N7O/c1-36-12-19(26(27,28)29)34-24(36)16-5-3-14(4-6-16)9-17-10-30-18-11-31-23(35-21(17)18)20-22(15-7-8-15)32-13-33-25(20)37-2/h3-6,10-13,15,30H,7-9H2,1-2H3
InChIKeyInChI1.06ONJHDRGRJAZAHT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3
SMILESCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cn1cc(nc1c2ccc(cc2)Cc3c[nH]c4c3nc(nc4)c5c(ncnc5OC)C6CC6)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0Cn1cc(nc1c2ccc(cc2)Cc3c[nH]c4c3nc(nc4)c5c(ncnc5OC)C6CC6)C(F)(F)F

254917

PDB entries from 2026-06-10

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