N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-(3-phenylprop-2-enyl)purin-6-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-(3-phenylprop-2-enyl)purin-6-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-9-cinnamyl-2-(4-methylsulfonyl-1,4-diazepan-1-yl)purin-6-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-(3-phenylprop-2-enyl)-6-purinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-(3-phenylprop-2-enyl)purin-6-amine Traditional Name: [9-cinnamyl-2-(4-mesyl-1,4-diazepan-1-yl)purin-6-yl]-piperonyl-amine Formula: C28H31N7O4S MolecularWeight: 561.65524

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC=CC6=CC=CC=C6

Isomeric SMILES

CS(=O)(=O)N1CCCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC=CC6=CC=CC=C6

InChI

InChI=1S/C28H31N7O4S/c1-40(36,37)35-14-6-13-33(15-16-35)28-31-26(29-18-22-10-11-23-24(17-22)39-20-38-23)25-27(32-28)34(19-30-25)12-5-9-21-7-3-2-4-8-21/h2-5,7-11,17,19H,6,12-16,18,20H2,1H3,(H,29,31,32)