7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

C134H146ClF6N25O20 — CID 157194779

About 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (PubChem CID 157194779) has the molecular formula C134H146ClF6N25O20 and a molecular weight of 2576.24 g/mol. Its IUPAC name is 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
• PubChem CID: 157194779
• Molecular Formula: C134H146ClF6N25O20
• Molecular Weight: 2576.24 g/mol
• Exact Mass: 2574.08
• IUPAC Name: 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1F.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C27H28F3N5O4.2C27H30FN5O4.C27H31N5O4.C26H27ClFN5O4/c1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20;1-3-31-25-23(26(35)32(27(31)36)13-4-14-34)33(16-18-6-9-20(28)10-7-18)24(30-25)19-8-12-22(29-15-19)37-21-11-5-17(21)2;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;1-3-30-25-23(26(34)31(27(30)35)15-8-16-33)32(17-19-9-5-4-6-10-19)24(29-25)21-13-14-22(28-18(21)2)36-20-11-7-12-20;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-17-7-9-18(27)13-20(17)28)23(30-24)16-8-10-21(29-14-16)37-19-5-3-6-19/h7-12,15,20,36H,2-6,13-14,16H2,1H3;6-10,12,15,17,21,34H,3-5,11,13-14,16H2,1-2H3;8-13,20,34H,3-7,14-16H2,1-2H3;4-6,9-10,13-14,20,33H,3,7-8,11-12,15-17H2,1-2H3;7-10,13-14,19,34H,2-6,11-12,15H2,1H3
• InChIKey: AQCRBVLYZZIOBP-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.24
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (CID 157194779) is 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.

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

The canonical SMILES for 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(Cl)cc1F.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1)n2Cc1ccc(F)cc1.

What is the InChIKey of 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?

The InChIKey is AQCRBVLYZZIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4.2C27H30FN5O4.C27H31N5O4.C26H27ClFN5O4/c1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20;1-3-31-25-23(26(35)32(27(31)36)13-4-14-34)33(16-18-6-9-20(28)10-7-18)24(30-25)19-8-12-22(29-15-19)37-21-11-5-17(21)2;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;1-3-30-25-23(26(34)31(27(30)35)15-8-16-33)32(17-19-9-5-4-6-10-19)24(29-25)21-13-14-22(28-18(21)2)36-20-11-7-12-20;1-2-31-24-22(25(35)32(26(31)36)11-4-12-34)33(15-17-7-9-18(27)13-20(17)28)23(30-24)16-8-10-21(29-14-16)37-19-5-3-6-19/h7-12,15,20,36H,2-6,13-14,16H2,1H3;6-10,12,15,17,21,34H,3-5,11,13-14,16H2,1-2H3;8-13,20,34H,3-7,14-16H2,1-2H3;4-6,9-10,13-14,20,33H,3,7-8,11-12,15-17H2,1-2H3;7-10,13-14,19,34H,2-6,11-12,15H2,1H3.

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

7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione has a molecular weight of 2576.24 g/mol, XLogP of 16.97, 45 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 157194779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).