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

Systemtic Name: N-(4-methylphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[6-(allylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(p-tolyl)piperazine-1-carboxamide CAS Name: N-(4-methylphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: N-(4-methylphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Traditional Name: 4-[6-(allylamino)-9-(4-nitrobenzyl)purin-2-yl]-N-(p-tolyl)piperazine-1-carboxamide Formula: C27H29N9O3 MolecularWeight: 527.57766

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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=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C27H29N9O3/c1-3-12-28-24-23-25(35(18-29-23)17-20-6-10-22(11-7-20)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-21-8-4-19(2)5-9-21/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32)