N-(1,3-benzodioxol-5-ylmethyl)-9-[(4-methylphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-yl)purin-6-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-9-[(4-methylphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-yl)purin-6-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-9-(p-tolylmethyl)purin-6-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-9-[(4-methylphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-yl)-6-purinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-9-[(4-methylphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-yl)purin-6-amine Traditional Name: [2-(4-mesyl-1,4-diazepan-1-yl)-9-(4-methylbenzyl)purin-6-yl]-piperonyl-amine Formula: C27H31N7O4S MolecularWeight: 549.64454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3NCC4=CC5=C(C=C4)OCO5)N6CCCN(CC6)S(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3NCC4=CC5=C(C=C4)OCO5)N6CCCN(CC6)S(=O)(=O)C

InChI

InChI=1S/C27H31N7O4S/c1-19-4-6-20(7-5-19)16-33-17-29-24-25(28-15-21-8-9-22-23(14-21)38-18-37-22)30-27(31-26(24)33)32-10-3-11-34(13-12-32)39(2,35)36/h4-9,14,17H,3,10-13,15-16,18H2,1-2H3,(H,28,30,31)