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

Systemtic Name: N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-(phenylmethyl)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide CAS Name: N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-(phenylmethyl)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide Traditional Name: 4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide Formula: C31H39ClN8O MolecularWeight: 575.14736

Click to see the large picture

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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C31H39ClN8O/c1-3-5-9-23(4-2)20-33-28-27-29(40(22-34-27)21-24-10-7-6-8-11-24)37-30(36-28)38-16-18-39(19-17-38)31(41)35-26-14-12-25(32)13-15-26/h6-8,10-15,22-23H,3-5,9,16-21H2,1-2H3,(H,35,41)(H,33,36,37)