phenyl 4-[9-(phenylmethyl)-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate

Systemtic Name: phenyl 4-[9-(phenylmethyl)-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate Openeye Name: phenyl 4-[6-(allylamino)-9-benzyl-purin-2-yl]piperazine-1-carboxylate CAS Name: 4-[9-(phenylmethyl)-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxylic acid phenyl ester IUPAC Name: phenyl 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(allylamino)-9-benzyl-purin-2-yl]piperazine-1-carboxylic acid phenyl ester Formula: C26H27N7O2 MolecularWeight: 469.53828

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)OC5=CC=CC=C5

Isomeric SMILES

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H27N7O2/c1-2-13-27-23-22-24(33(19-28-22)18-20-9-5-3-6-10-20)30-25(29-23)31-14-16-32(17-15-31)26(34)35-21-11-7-4-8-12-21/h2-12,19H,1,13-18H2,(H,27,29,30)