phenyl 4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazine-1-carboxylate

Systemtic Name: phenyl 4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazine-1-carboxylate Openeye Name: phenyl 4-[6-(2-ethylhexylamino)-9-(m-tolylmethyl)purin-2-yl]piperazine-1-carboxylate CAS Name: 4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]-2-purinyl]-1-piperazinecarboxylic acid phenyl ester IUPAC Name: phenyl 4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(2-ethylhexylamino)-9-(3-methylbenzyl)purin-2-yl]piperazine-1-carboxylic acid phenyl ester Formula: C32H41N7O2 MolecularWeight: 555.71364

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C)N4CCN(CC4)C(=O)OC5=CC=CC=C5

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C)N4CCN(CC4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C32H41N7O2/c1-4-6-12-25(5-2)21-33-29-28-30(39(23-34-28)22-26-13-10-11-24(3)20-26)36-31(35-29)37-16-18-38(19-17-37)32(40)41-27-14-8-7-9-15-27/h7-11,13-15,20,23,25H,4-6,12,16-19,21-22H2,1-3H3,(H,33,35,36)