(3-bromophenyl)-[4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]methanone

Systemtic Name: (3-bromophenyl)-[4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]methanone Openeye Name: [4-[6-(allylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazin-1-yl]-(3-bromophenyl)methanone CAS Name: (3-bromophenyl)-[4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinyl]methanone IUPAC Name: (3-bromophenyl)-[4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]methanone Traditional Name: [4-[6-(allylamino)-9-(4-nitrobenzyl)purin-2-yl]piperazino]-(3-bromophenyl)methanone Formula: C26H25BrN8O3 MolecularWeight: 577.4325

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H25BrN8O3/c1-2-10-28-23-22-24(34(17-29-22)16-18-6-8-21(9-7-18)35(37)38)31-26(30-23)33-13-11-32(12-14-33)25(36)19-4-3-5-20(27)15-19/h2-9,15,17H,1,10-14,16H2,(H,28,30,31)