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SummaryGeometryRelated PDB entries

QN7

Summary
Name:(8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
Formula:C24 H20 F3 N5 O
Formal charge:0
Formula weight:451.444 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(8S)-3,3-difluoro-8-(2'-fluoro-3'-methoxybiphenyl-3-yl)-8-(pyridin-4-yl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits1.9.2(8S)-3,3-bis(fluoranyl)-8-[3-(2-fluoranyl-3-methoxy-phenyl)phenyl]-8-pyridin-4-yl-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5
InChIInChI1.03InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
InChIKeyInChI1.03RECVUKARQVUVBY-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
SMILESCACTVS3.385COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
SMILESOpenEye OEToolkits1.9.2COc1cccc(c1F)c2cccc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5

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건을2024-07-17부터공개중

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