7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

C140H155F8N25O20S — CID 165003183

About 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 165003183) has the molecular formula C140H155F8N25O20S and a molecular weight of 2691.99 g/mol. Its IUPAC name is 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• PubChem CID: 165003183
• Molecular Formula: C140H155F8N25O20S
• Molecular Weight: 2691.99 g/mol
• Exact Mass: 2690.15
• IUPAC Name: 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)(F)C3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC=CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCC3)nc1C)n2Cc1ccc(F)cc1.Cc1nc(OC2CC(C)(F)C2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1
• InChI: InChI=1S/C29H34FN5O4.C28H31F2N5O4.C28H32FN5O4.C28H30FN5O4.C27H28F3N5O4S/c1-18(2)35-26-24(27(37)33(28(35)38)13-8-14-36)34(17-20-9-6-5-7-10-20)25(32-26)22-11-12-23(31-19(22)3)39-21-15-29(4,30)16-21;1-4-33-25-23(26(37)34(27(33)38)12-5-13-36)35(16-18-6-8-19(29)9-7-18)24(32-25)21-10-11-22(31-17(21)2)39-20-14-28(3,30)15-20;2*1-3-32-26-24(27(36)33(28(32)37)15-6-16-35)34(17-19-9-11-20(29)12-10-19)25(31-26)22-13-14-23(30-18(22)2)38-21-7-4-5-8-21;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-20(11-8-17)40-27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-19-5-3-6-19/h5-7,9-12,18,21,36H,8,13-17H2,1-4H3;6-11,20,36H,4-5,12-16H2,1-3H3;9-14,21,35H,3-8,15-17H2,1-2H3;4-5,9-14,21,35H,3,6-8,15-17H2,1-2H3;7-12,15,19,36H,2-6,13-14,16H2,1H3
• InChIKey: IOHZROUFGINVBC-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 46
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2691.99
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 165003183) is 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)(F)C3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC=CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCCC3)nc1C)n2Cc1ccc(F)cc1.Cc1nc(OC2CC(C)(F)C2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

The InChIKey is IOHZROUFGINVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4.C28H31F2N5O4.C28H32FN5O4.C28H30FN5O4.C27H28F3N5O4S/c1-18(2)35-26-24(27(37)33(28(35)38)13-8-14-36)34(17-20-9-6-5-7-10-20)25(32-26)22-11-12-23(31-19(22)3)39-21-15-29(4,30)16-21;1-4-33-25-23(26(37)34(27(33)38)12-5-13-36)35(16-18-6-8-19(29)9-7-18)24(32-25)21-10-11-22(31-17(21)2)39-20-14-28(3,30)15-20;2*1-3-32-26-24(27(36)33(28(32)37)15-6-16-35)34(17-19-9-11-20(29)12-10-19)25(31-26)22-13-14-23(30-18(22)2)38-21-7-4-5-8-21;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-20(11-8-17)40-27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-19-5-3-6-19/h5-7,9-12,18,21,36H,8,13-17H2,1-4H3;6-11,20,36H,4-5,12-16H2,1-3H3;9-14,21,35H,3-8,15-17H2,1-2H3;4-5,9-14,21,35H,3,6-8,15-17H2,1-2H3;7-12,15,19,36H,2-6,13-14,16H2,1H3.

What are the key properties of 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?

7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 2691.99 g/mol, XLogP of 19.07, 46 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;8-(6-cyclopent-3-en-1-yloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclopentyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-8-[6-(3-fluoro-3-methylcyclobutyl)oxy-2-methyl-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 165003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).