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

Systemtic Name: N-ethyl-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-ethyl-piperazine-1-carboxamide CAS Name: N-ethyl-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)-2-purinyl]-1-piperazinecarboxamide IUPAC Name: N-ethyl-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-ethyl-piperazine-1-carboxamide Formula: C22H27N9O3 MolecularWeight: 465.50828

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC=C)N=CN3CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCNC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC=C)N=CN3CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H27N9O3/c1-3-9-24-19-18-20(30(15-25-18)14-16-5-7-17(8-6-16)31(33)34)27-21(26-19)28-10-12-29(13-11-28)22(32)23-4-2/h3,5-8,15H,1,4,9-14H2,2H3,(H,23,32)(H,24,26,27)