N-(4-methylphenyl)-4-[9-(phenylmethyl)-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide

Systemtic Name: N-(4-methylphenyl)-4-[9-(phenylmethyl)-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[6-(allylamino)-9-benzyl-purin-2-yl]-N-(p-tolyl)piperazine-1-carboxamide CAS Name: N-(4-methylphenyl)-4-[9-(phenylmethyl)-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide Traditional Name: 4-[6-(allylamino)-9-benzyl-purin-2-yl]-N-(p-tolyl)piperazine-1-carboxamide Formula: C27H30N8O MolecularWeight: 482.5801

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC4=C(C(=N3)NCC=C)N=CN4CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC4=C(C(=N3)NCC=C)N=CN4CC5=CC=CC=C5

InChI

InChI=1S/C27H30N8O/c1-3-13-28-24-23-25(35(19-29-23)18-21-7-5-4-6-8-21)32-26(31-24)33-14-16-34(17-15-33)27(36)30-22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,30,36)(H,28,31,32)