1-(4-methylpyridin-2-yl)-3-[3-(phenylmethyl)-5-(purin-9-ylmethyl)phenyl]propane-1,3-dione

Systemtic Name: 1-(4-methylpyridin-2-yl)-3-[3-(phenylmethyl)-5-(purin-9-ylmethyl)phenyl]propane-1,3-dione Openeye Name: 1-[3-benzyl-5-(purin-9-ylmethyl)phenyl]-3-(4-methyl-2-pyridyl)propane-1,3-dione CAS Name: 1-(4-methyl-2-pyridinyl)-3-[3-(phenylmethyl)-5-(9-purinylmethyl)phenyl]propane-1,3-dione IUPAC Name: 1-[3-benzyl-5-(purin-9-ylmethyl)phenyl]-3-(4-methylpyridin-2-yl)propane-1,3-dione Traditional Name: 1-[3-benzyl-5-(purin-9-ylmethyl)phenyl]-3-(4-methyl-2-pyridyl)propane-1,3-dione Formula: C28H23N5O2 MolecularWeight: 461.51452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC=C1)C(=O)CC(=O)C2=CC(=CC(=C2)CN3C=NC4=CN=CN=C43)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=NC=C1)C(=O)CC(=O)C2=CC(=CC(=C2)CN3C=NC4=CN=CN=C43)CC5=CC=CC=C5

InChI

InChI=1S/C28H23N5O2/c1-19-7-8-30-24(9-19)27(35)14-26(34)23-12-21(10-20-5-3-2-4-6-20)11-22(13-23)16-33-18-32-25-15-29-17-31-28(25)33/h2-9,11-13,15,17-18H,10,14,16H2,1H3