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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H31N7O4S/c1-19-5-3-6-21(13-19)16-33-17-29-24-25(28-15-20-7-8-22-23(14-20)38-18-37-22)30-27(31-26(24)33)32-9-4-10-34(12-11-32)39(2,35)36/h3,5-8,13-14,17H,4,9-12,15-16,18H2,1-2H3,(H,28,30,31)