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52R

Summary
Name:N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
Formula:C19 H19 F N8 O
Formal charge:0
Formula weight:394.406 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-~{N}8-methyl-~{N}8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
InChIKeyInChI1.03BNBASDDWNLWQCH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
SMILESCACTVS3.385Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1ccc(n1)N(C)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
SMILESOpenEye OEToolkits2.0.7Cn1ccc(n1)N(C)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F

246704

PDB entries from 2025-12-24

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