7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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

C110H120ClF5N20O16S — CID 159310732

About 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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 159310732) has the molecular formula C110H120ClF5N20O16S and a molecular weight of 2140.80 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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: 159310732
• Molecular Formula: C110H120ClF5N20O16S
• Molecular Weight: 2140.80 g/mol
• Exact Mass: 2138.85
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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(OC3CCC3)nc1)n2Cc1ccc(C2CC2)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1
• InChI: InChI=1S/C29H33N5O4.C28H31F2N5O4.C27H28F3N5O4S.C26H28ClN5O4/c1-2-32-27-25(28(36)33(29(32)37)15-4-16-35)34(18-19-7-9-20(10-8-19)21-11-12-21)26(31-27)22-13-14-24(30-17-22)38-23-5-3-6-23;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;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;1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h7-10,13-14,17,21,23,35H,2-6,11-12,15-16,18H2,1H3;6-11,20,36H,4-5,12-16H2,1-3H3;7-12,15,19,36H,2-6,13-14,16H2,1H3;7-12,15,20,33H,2-6,13-14,16H2,1H3
• InChIKey: LCMUVOSAYJXRII-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 416.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.80
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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 159310732) is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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(OC3CCC3)nc1)n2Cc1ccc(C2CC2)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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 LCMUVOSAYJXRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C28H31F2N5O4.C27H28F3N5O4S.C26H28ClN5O4/c1-2-32-27-25(28(36)33(29(32)37)15-4-16-35)34(18-19-7-9-20(10-8-19)21-11-12-21)26(31-27)22-13-14-24(30-17-22)38-23-5-3-6-23;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;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;1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h7-10,13-14,17,21,23,35H,2-6,11-12,15-16,18H2,1H3;6-11,20,36H,4-5,12-16H2,1-3H3;7-12,15,19,36H,2-6,13-14,16H2,1H3;7-12,15,20,33H,2-6,13-14,16H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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 2140.80 g/mol, XLogP of 15.14, 38 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]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 159310732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).