8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile

C147H146ClF5N26O20 — CID 158307493

About 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile (PubChem CID 158307493) has the molecular formula C147H146ClF5N26O20 and a molecular weight of 2727.39 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile
• PubChem CID: 158307493
• Molecular Formula: C147H146ClF5N26O20
• Molecular Weight: 2727.39 g/mol
• Exact Mass: 2725.08
• IUPAC Name: 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile
• SMILES: Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1ccc(Cn2c(-c3ccccc3C(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(-c3ccccc3Cl)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(-c3ccccc3OC(F)(F)F)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(Oc3ccccc3C#N)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C28H25FN4O3.C26H30N4O3.C24H23F3N4O4.C23H23ClN4O3.C23H23FN4O3.C23H22N6O4/c1-31-26-24(27(35)32(28(31)36)15-6-16-34)33(18-19-11-13-23(29)14-12-19)25(30-26)22-10-5-9-21(17-22)20-7-3-2-4-8-20;1-17(2)20-8-5-6-9-21(20)23-27-24-22(30(23)16-19-12-10-18(3)11-13-19)25(32)29(14-7-15-31)26(33)28(24)4;1-15-8-10-16(11-9-15)14-31-19-21(29(2)23(34)30(22(19)33)12-5-13-32)28-20(31)17-6-3-4-7-18(17)35-24(25,26)27;1-15-8-10-16(11-9-15)14-28-19-21(25-20(28)17-6-3-4-7-18(17)24)26(2)23(31)27(22(19)30)12-5-13-29;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-15-8-9-17(25-13-15)14-29-19-20(27(2)23(32)28(21(19)31)10-5-11-30)26-22(29)33-18-7-4-3-6-16(18)12-24/h2-5,7-14,17,34H,6,15-16,18H2,1H3;5-6,8-13,17,31H,7,14-16H2,1-4H3;3-4,6-11,32H,5,12-14H2,1-2H3;3-4,6-11,29H,5,12-14H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3-4,6-9,13,30H,5,10-11,14H2,1-2H3
• InChIKey: GNGLPSAEWZKIQP-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 547.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 40
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.39
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile?

The IUPAC name of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile (CID 158307493) is 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile.

What is the SMILES notation for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile?

The canonical SMILES for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile is Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1ccc(Cn2c(-c3ccccc3C(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(-c3ccccc3Cl)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(-c3ccccc3OC(F)(F)F)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(Oc3ccccc3C#N)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile?

The InChIKey is GNGLPSAEWZKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3.C26H30N4O3.C24H23F3N4O4.C23H23ClN4O3.C23H23FN4O3.C23H22N6O4/c1-31-26-24(27(35)32(28(31)36)15-6-16-34)33(18-19-11-13-23(29)14-12-19)25(30-26)22-10-5-9-21(17-22)20-7-3-2-4-8-20;1-17(2)20-8-5-6-9-21(20)23-27-24-22(30(23)16-19-12-10-18(3)11-13-19)25(32)29(14-7-15-31)26(33)28(24)4;1-15-8-10-16(11-9-15)14-31-19-21(29(2)23(34)30(22(19)33)12-5-13-32)28-20(31)17-6-3-4-7-18(17)35-24(25,26)27;1-15-8-10-16(11-9-15)14-28-19-21(25-20(28)17-6-3-4-7-18(17)24)26(2)23(31)27(22(19)30)12-5-13-29;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-15-8-9-17(25-13-15)14-29-19-20(27(2)23(32)28(21(19)31)10-5-11-30)26-22(29)33-18-7-4-3-6-16(18)12-24/h2-5,7-14,17,34H,6,15-16,18H2,1H3;5-6,8-13,17,31H,7,14-16H2,1-4H3;3-4,6-11,32H,5,12-14H2,1-2H3;3-4,6-11,29H,5,12-14H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3-4,6-9,13,30H,5,10-11,14H2,1-2H3.

What are the key properties of 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile?

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile has a molecular weight of 2727.39 g/mol, XLogP of 17.52, 40 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile is sourced from PubChem (CID 158307493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).