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

Systemtic Name: methyl 4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazine-1-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C27H39N7O2 MolecularWeight: 493.64426

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C27H39N7O2/c1-5-7-10-21(6-2)17-28-24-23-25(34(19-29-23)18-22-11-8-9-20(3)16-22)31-26(30-24)32-12-14-33(15-13-32)27(35)36-4/h8-9,11,16,19,21H,5-7,10,12-15,17-18H2,1-4H3,(H,28,30,31)