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

Systemtic Name: N-cyclohexyl-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-cyclohexyl-piperazine-1-carboxamide CAS Name: N-cyclohexyl-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: N-cyclohexyl-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-cyclohexyl-piperazine-1-carboxamide Formula: C26H33N9O3 MolecularWeight: 519.59872

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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)NC5CCCCC5

Isomeric SMILES

C=CCNC1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C(=O)NC5CCCCC5

InChI

InChI=1S/C26H33N9O3/c1-2-12-27-23-22-24(34(18-28-22)17-19-8-10-21(11-9-19)35(37)38)31-25(30-23)32-13-15-33(16-14-32)26(36)29-20-6-4-3-5-7-20/h2,8-11,18,20H,1,3-7,12-17H2,(H,29,36)(H,27,30,31)