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

C144H168ClF4N25O20 — CID 165073337

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

7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 165073337) has the molecular formula C144H168ClF4N25O20 and a molecular weight of 2680.53 g/mol. Its IUPAC name is 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 165073337
• Molecular Formula: C144H168ClF4N25O20
• Molecular Weight: 2680.53 g/mol
• Exact Mass: 2678.25
• IUPAC Name: 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)C3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC(C(C)(F)F)CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(Cl)cc1.Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C31H36F3N5O4.C30H37N5O4.C28H32FN5O4.C28H33N5O4.C27H30ClN5O4/c1-4-37-28-26(29(41)38(30(37)42)16-5-17-40)39(18-20-6-10-22(32)11-7-20)27(36-28)24-14-15-25(35-19(24)2)43-23-12-8-21(9-13-23)31(3,33)34;1-4-20(2)35-28-26(29(37)33(30(35)38)17-10-18-36)34(19-22-11-6-5-7-12-22)27(32-28)24-15-16-25(31-21(24)3)39-23-13-8-9-14-23;1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21;1-4-31-26-24(27(35)32(28(31)36)13-8-14-34)33(17-20-9-6-5-7-10-20)25(30-26)22-11-12-23(29-19(22)3)37-21-15-18(2)16-21;1-3-31-25-23(26(35)32(27(31)36)14-5-15-34)33(16-18-8-10-19(28)11-9-18)24(30-25)21-12-13-22(29-17(21)2)37-20-6-4-7-20/h6-7,10-11,14-15,21,23,40H,4-5,8-9,12-13,16-18H2,1-3H3;5-7,11-12,15-16,20,23,36H,4,8-10,13-14,17-19H2,1-3H3;8-13,17,21,35H,4-7,14-16H2,1-3H3;5-7,9-12,18,21,34H,4,8,13-17H2,1-3H3;8-13,20,34H,3-7,14-16H2,1-2H3
• InChIKey: TWVXLXVVSPYXHE-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2680.53
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 165073337) is 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]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-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)C3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC(C(C)(F)F)CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(Cl)cc1.Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1.

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

The InChIKey is TWVXLXVVSPYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4.C30H37N5O4.C28H32FN5O4.C28H33N5O4.C27H30ClN5O4/c1-4-37-28-26(29(41)38(30(37)42)16-5-17-40)39(18-20-6-10-22(32)11-7-20)27(36-28)24-14-15-25(35-19(24)2)43-23-12-8-21(9-13-23)31(3,33)34;1-4-20(2)35-28-26(29(37)33(30(35)38)17-10-18-36)34(19-22-11-6-5-7-12-22)27(32-28)24-15-16-25(31-21(24)3)39-23-13-8-9-14-23;1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21;1-4-31-26-24(27(35)32(28(31)36)13-8-14-34)33(17-20-9-6-5-7-10-20)25(30-26)22-11-12-23(29-19(22)3)37-21-15-18(2)16-21;1-3-31-25-23(26(35)32(27(31)36)14-5-15-34)33(16-18-8-10-19(28)11-9-18)24(30-25)21-12-13-22(29-17(21)2)37-20-6-4-7-20/h6-7,10-11,14-15,21,23,40H,4-5,8-9,12-13,16-18H2,1-3H3;5-7,11-12,15-16,20,23,36H,4,8-10,13-14,17-19H2,1-3H3;8-13,17,21,35H,4-7,14-16H2,1-3H3;5-7,9-12,18,21,34H,4,8,13-17H2,1-3H3;8-13,20,34H,3-7,14-16H2,1-2H3.

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

7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 2680.53 g/mol, XLogP of 20.30, 47 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-butan-2-yl-8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[6-[4-(1,1-difluoroethyl)cyclohexyl]oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 165073337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).