3-(4-methylpiperazin-1-yl)sulfonyl-N-[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]benzamide

Systemtic Name: 3-(4-methylpiperazin-1-yl)sulfonyl-N-[9-(phenylmethyl)-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]benzamide Openeye Name: N-[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]-3-(4-methylpiperazin-1-yl)sulfonyl-benzamide CAS Name: 3-[(4-methyl-1-piperazinyl)sulfonyl]-N-[9-(phenylmethyl)-6-[3-(1-pyrrolidinyl)propylamino]-2-purinyl]benzamide IUPAC Name: N-[9-benzyl-6-(3-pyrrolidin-1-ylpropylamino)purin-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide Traditional Name: N-[9-benzyl-6-(3-pyrrolidinopropylamino)purin-2-yl]-3-(4-methylpiperazino)sulfonyl-benzamide Formula: C31H39N9O3S MolecularWeight: 617.76486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=C(C(=N3)NCCCN5CCCC5)N=CN4CC6=CC=CC=C6

Isomeric SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=C(C(=N3)NCCCN5CCCC5)N=CN4CC6=CC=CC=C6

InChI

InChI=1S/C31H39N9O3S/c1-37-17-19-40(20-18-37)44(42,43)26-12-7-11-25(21-26)30(41)36-31-34-28(32-13-8-16-38-14-5-6-15-38)27-29(35-31)39(23-33-27)22-24-9-3-2-4-10-24/h2-4,7,9-12,21,23H,5-6,8,13-20,22H2,1H3,(H2,32,34,35,36,41)