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UI1

Summary
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
Formula:C23 H21 N7 O
Formal charge:0
Formula weight:411.459 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N
InChIInChI1.03InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChIKeyInChI1.03CSWQJKHBMACTGB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1
SMILESCACTVS3.385NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN
SMILESOpenEye OEToolkits2.0.7c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN

217705

PDB entries from 2024-03-27

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