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SummaryGeometryRelated PDB entries

A1BHF

Summary
Name:2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
Formula:C27 H23 F6 N9 O
Formal charge:0
Formula weight:603.522 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
OpenEye OEToolkits3.1.0.02-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-[2,2,2-tris(fluoranyl)ethyl]purin-8-imine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1nc(n(C)c1)c1ccc(cc1)CN1c2nc(ncc2N(CC(F)(F)F)C1=N)c1c(ncnc1OC)C1CC1
InChIInChI1.06InChI=1S/C27H23F6N9O/c1-40-11-18(27(31,32)33)38-22(40)16-5-3-14(4-6-16)10-41-23-17(42(25(41)34)12-26(28,29)30)9-35-21(39-23)19-20(15-7-8-15)36-13-37-24(19)43-2/h3-6,9,11,13,15,34H,7-8,10,12H2,1-2H3
InChIKeyInChI1.06NKGSHRLGUQURMS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3
SMILESCACTVS3.385COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F

249697

PDB entries from 2026-02-25

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