7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

C114H128ClF7N20O16 — CID 164975925

About 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 164975925) has the molecular formula C114H128ClF7N20O16 and a molecular weight of 2202.84 g/mol. Its IUPAC name is 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 164975925
• Molecular Formula: C114H128ClF7N20O16
• Molecular Weight: 2202.84 g/mol
• Exact Mass: 2200.94
• IUPAC Name: 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3(C)C)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccccc1.Cc1nc(OC2CCCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1
• InChI: InChI=1S/C29H34FN5O4.C29H35N5O4.C28H29ClF3N5O4.C28H30F3N5O4/c1-5-33-26-24(27(37)34(28(33)38)15-6-16-36)35(17-19-7-9-20(30)10-8-19)25(32-26)21-11-12-23(31-18(21)2)39-22-13-14-29(22,3)4;1-19(2)34-27-25(28(36)32(29(34)37)16-9-17-35)33(18-21-10-5-4-6-11-21)26(31-27)23-14-15-24(30-20(23)3)38-22-12-7-8-13-22;1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2;1-3-34-25-22(26(38)35(27(34)39)14-7-15-37)36(16-18-8-5-4-6-9-18)24(33-25)19-11-13-21(32-23(19)28(29,30)31)40-20-12-10-17(20)2/h7-12,22,36H,5-6,13-17H2,1-4H3;4-6,10-11,14-15,19,22,35H,7-9,12-13,16-18H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;4-6,8-9,11,13,17,20,37H,3,7,10,12,14-16H2,1-2H3
• InChIKey: DTUGDLJUOKEXJU-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 416.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.84
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 164975925) is 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3(C)C)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccccc1.Cc1nc(OC2CCCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The InChIKey is DTUGDLJUOKEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4.C29H35N5O4.C28H29ClF3N5O4.C28H30F3N5O4/c1-5-33-26-24(27(37)34(28(33)38)15-6-16-36)35(17-19-7-9-20(30)10-8-19)25(32-26)21-11-12-23(31-18(21)2)39-22-13-14-29(22,3)4;1-19(2)34-27-25(28(36)32(29(34)37)16-9-17-35)33(18-21-10-5-4-6-11-21)26(31-27)23-14-15-24(30-20(23)3)38-22-12-7-8-13-22;1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2;1-3-34-25-22(26(38)35(27(34)39)14-7-15-37)36(16-18-8-5-4-6-9-18)24(33-25)19-11-13-21(32-23(19)28(29,30)31)40-20-12-10-17(20)2/h7-12,22,36H,5-6,13-17H2,1-4H3;4-6,10-11,14-15,19,22,35H,7-9,12-13,16-18H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;4-6,8-9,11,13,17,20,37H,3,7,10,12,14-16H2,1-2H3.

What are the key properties of 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 2202.84 g/mol, XLogP of 16.74, 36 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 164975925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).