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A1BJ9

Summary
Name:4-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Formula:C14 H12 F N5 O2
Formal charge:0
Formula weight:301.276 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits3.1.0.04-[(2-fluoranyl-5-oxidanyl-phenyl)methylamino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Oc1cc(CNc2ncnc3[NH]cc(c32)C(N)=O)c(F)cc1
InChIInChI1.06InChI=1S/C14H12FN5O2/c15-10-2-1-8(21)3-7(10)4-17-13-11-9(12(16)22)5-18-14(11)20-6-19-13/h1-3,5-6,21H,4H2,(H2,16,22)(H2,17,18,19,20)
InChIKeyInChI1.06NRACIMLGUBCGPE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1c[nH]c2ncnc(NCc3cc(O)ccc3F)c12
SMILESCACTVS3.385NC(=O)c1c[nH]c2ncnc(NCc3cc(O)ccc3F)c12
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1O)CNc2c3c(c[nH]c3ncn2)C(=O)N)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1O)CNc2c3c(c[nH]c3ncn2)C(=O)N)F

248636

PDB entries from 2026-02-04

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