[4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-pyridin-3-yl-methanone

Systemtic Name: [4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-pyridin-3-yl-methanone Openeye Name: [4-[6-(2-ethylhexylamino)-9-(m-tolylmethyl)purin-2-yl]piperazin-1-yl]-(3-pyridyl)methanone CAS Name: [4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]-2-purinyl]-1-piperazinyl]-(3-pyridinyl)methanone IUPAC Name: [4-[6-(2-ethylhexylamino)-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone Traditional Name: [4-[6-(2-ethylhexylamino)-9-(3-methylbenzyl)purin-2-yl]piperazino]-(3-pyridyl)methanone Formula: C31H40N8O MolecularWeight: 540.7023

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C)N4CCN(CC4)C(=O)C5=CN=CC=C5

Isomeric SMILES

CCCCC(CC)CNC1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C)N4CCN(CC4)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C31H40N8O/c1-4-6-10-24(5-2)19-33-28-27-29(39(22-34-27)21-25-11-7-9-23(3)18-25)36-31(35-28)38-16-14-37(15-17-38)30(40)26-12-8-13-32-20-26/h7-9,11-13,18,20,22,24H,4-6,10,14-17,19,21H2,1-3H3,(H,33,35,36)