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

Systemtic Name: 4-[6-(2-ethylhexylamino)-9-(phenylmethyl)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide Openeye Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide CAS Name: 4-[6-(2-ethylhexylamino)-9-(phenylmethyl)-2-purinyl]-N-(3-fluorophenyl)-1-piperazinecarboxamide IUPAC Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide Traditional Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide Formula: C31H39FN8O MolecularWeight: 558.692763

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)NC5=CC(=CC=C5)F

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)NC5=CC(=CC=C5)F

InChI

InChI=1S/C31H39FN8O/c1-3-5-10-23(4-2)20-33-28-27-29(40(22-34-27)21-24-11-7-6-8-12-24)37-30(36-28)38-15-17-39(18-16-38)31(41)35-26-14-9-13-25(32)19-26/h6-9,11-14,19,22-23H,3-5,10,15-18,20-21H2,1-2H3,(H,35,41)(H,33,36,37)