N-(3-fluorophenyl)-4-[6-(phenethylamino)-9-(phenylmethyl)purin-2-yl]piperazine-1-carboxamide

Systemtic Name: N-(3-fluorophenyl)-4-[6-(phenethylamino)-9-(phenylmethyl)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[9-benzyl-6-(phenethylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide CAS Name: N-(3-fluorophenyl)-4-[6-(phenethylamino)-9-(phenylmethyl)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: 4-[9-benzyl-6-(phenethylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide Traditional Name: 4-[9-benzyl-6-(phenethylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide Formula: C31H31FN8O MolecularWeight: 550.629243

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC3=C(C(=N2)NCCC4=CC=CC=C4)N=CN3CC5=CC=CC=C5)C(=O)NC6=CC(=CC=C6)F

Isomeric SMILES

C1CN(CCN1C2=NC3=C(C(=N2)NCCC4=CC=CC=C4)N=CN3CC5=CC=CC=C5)C(=O)NC6=CC(=CC=C6)F

InChI

InChI=1S/C31H31FN8O/c32-25-12-7-13-26(20-25)35-31(41)39-18-16-38(17-19-39)30-36-28(33-15-14-23-8-3-1-4-9-23)27-29(37-30)40(22-34-27)21-24-10-5-2-6-11-24/h1-13,20,22H,14-19,21H2,(H,35,41)(H,33,36,37)