4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethyl-piperazine-1-carboxamide

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethyl-piperazine-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethyl-piperazine-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]-2-purinyl]-N-ethyl-2,5-dimethyl-1-piperazinecarboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethylpiperazine-1-carboxamide Traditional Name: N-ethyl-2,5-dimethyl-4-[9-(4-nitrobenzyl)-6-(piperonylamino)purin-2-yl]piperazine-1-carboxamide Formula: C29H33N9O5 MolecularWeight: 587.62962

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)N1CC(N(CC1C)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=C(C=C6)[N+](=O)[O-])C

Isomeric SMILES

CCNC(=O)N1CC(N(CC1C)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=C(C=C6)[N+](=O)[O-])C

InChI

InChI=1S/C29H33N9O5/c1-4-30-29(39)37-14-18(2)36(13-19(37)3)28-33-26(31-12-21-7-10-23-24(11-21)43-17-42-23)25-27(34-28)35(16-32-25)15-20-5-8-22(9-6-20)38(40)41/h5-11,16,18-19H,4,12-15,17H2,1-3H3,(H,30,39)(H,31,33,34)