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SummaryGeometryRelated PDB entries

A1D80

Summary
Name:6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Formula:C27 H26 Cl F3 N8 O2
Formal charge:0
Formula weight:586.996 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.76-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H26ClF3N8O2/c1-3-4-5-6-37-12-17-8-23(18(28)9-22(17)34-37)33-25-11-26(40)39(14-24-32-15-36(2)35-24)27(41)38(25)13-16-7-20(30)21(31)10-19(16)29/h7-12,15,33H,3-6,13-14H2,1-2H3
InChIKeyInChI1.06KBUUVDPQDNYXTI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
SMILESCACTVS3.385CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
SMILESOpenEye OEToolkits2.0.7CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C

250835

PDB entries from 2026-03-18

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