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

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethyl-piperazine-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(m-tolylmethyl)purin-2-yl]-N-ethyl-2,5-dimethyl-piperazine-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]-2-purinyl]-N-ethyl-2,5-dimethyl-1-piperazinecarboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]-N-ethyl-2,5-dimethylpiperazine-1-carboxamide Traditional Name: N-ethyl-2,5-dimethyl-4-[9-(3-methylbenzyl)-6-(piperonylamino)purin-2-yl]piperazine-1-carboxamide Formula: C30H36N8O3 MolecularWeight: 556.65864

Click to see the large picture

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=CC(=C6)C)C

Isomeric SMILES

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

InChI

InChI=1S/C30H36N8O3/c1-5-31-30(39)38-15-20(3)37(14-21(38)4)29-34-27(32-13-22-9-10-24-25(12-22)41-18-40-24)26-28(35-29)36(17-33-26)16-23-8-6-7-19(2)11-23/h6-12,17,20-21H,5,13-16,18H2,1-4H3,(H,31,39)(H,32,34,35)