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

Systemtic Name: N-(4-nitrophenyl)-4-[9-(phenylmethyl)-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide Openeye Name: 4-[6-(allylamino)-9-benzyl-purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide CAS Name: N-(4-nitrophenyl)-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-nitrophenyl)piperazine-1-carboxamide Traditional Name: 4-[6-(allylamino)-9-benzyl-purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide Formula: C26H27N9O3 MolecularWeight: 513.55108

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N4CCN(CC4)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C26H27N9O3/c1-2-12-27-23-22-24(34(18-28-22)17-19-6-4-3-5-7-19)31-25(30-23)32-13-15-33(16-14-32)26(36)29-20-8-10-21(11-9-20)35(37)38/h2-11,18H,1,12-17H2,(H,29,36)(H,27,30,31)