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

Systemtic Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)purin-2-yl]-N-ethyl-piperazine-1-carboxamide Openeye Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzyl-purin-2-yl]-N-ethyl-piperazine-1-carboxamide CAS Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)-2-purinyl]-N-ethyl-1-piperazinecarboxamide IUPAC Name: 4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzylpurin-2-yl]-N-ethylpiperazine-1-carboxamide Traditional Name: 4-[9-benzyl-6-(piperonylamino)purin-2-yl]-N-ethyl-piperazine-1-carboxamide Formula: C27H30N8O3 MolecularWeight: 514.5789

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC=C6

Isomeric SMILES

CCNC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC=C6

InChI

InChI=1S/C27H30N8O3/c1-2-28-27(36)34-12-10-33(11-13-34)26-31-24(29-15-20-8-9-21-22(14-20)38-18-37-21)23-25(32-26)35(17-30-23)16-19-6-4-3-5-7-19/h3-9,14,17H,2,10-13,15-16,18H2,1H3,(H,28,36)(H,29,31,32)