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SummaryGeometryPCM/PTMRelated PDB entries

A1L7Q

Summary
Name:1-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Formula:C27 H22 F3 N5 O2
Formal charge:0
Formula weight:505.491 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H22F3N5O2/c1-16-8-20(13-32-12-16)35-26(36)21(9-17-10-22(28)24(30)23(29)11-17)25(34(7-6-31)27(35)37)33-14-18-4-2-3-5-19(18)15-33/h2-6,8,10-13,31H,7,9,14-15H2,1H3/b31-6-
InChIKeyInChI1.06XJHRRUKAUCQCNU-SVRKQYBGSA-N
SMILES_CANONICALCACTVS3.385Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4
SMILESCACTVS3.385Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C\CN1C(=C(C(=O)N(C1=O)c2cc(cnc2)C)Cc3cc(c(c(c3)F)F)F)N4Cc5ccccc5C4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cnc1)N2C(=O)C(=C(N(C2=O)CC=N)N3Cc4ccccc4C3)Cc5cc(c(c(c5)F)F)F

255900

PDB entries from 2026-07-01

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