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

Systemtic Name: 4-[6-(2-ethylhexylamino)-9-(phenylmethyl)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide Openeye Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide CAS Name: 4-[6-(2-ethylhexylamino)-9-(phenylmethyl)-2-purinyl]-N-(4-nitrophenyl)-1-piperazinecarboxamide IUPAC Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide Traditional Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide Formula: C31H39N9O3 MolecularWeight: 585.69986

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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=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H39N9O3/c1-3-5-9-23(4-2)20-32-28-27-29(39(22-33-27)21-24-10-7-6-8-11-24)36-30(35-28)37-16-18-38(19-17-37)31(41)34-25-12-14-26(15-13-25)40(42)43/h6-8,10-15,22-23H,3-5,9,16-21H2,1-2H3,(H,34,41)(H,32,35,36)