7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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

C146H168ClF4N25O20 — CID 158533370

About 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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

7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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 (PubChem CID 158533370) has the molecular formula C146H168ClF4N25O20 and a molecular weight of 2704.55 g/mol. Its IUPAC name is 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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.

Molecular Properties

• Compound Name: 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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
• PubChem CID: 158533370
• Molecular Formula: C146H168ClF4N25O20
• Molecular Weight: 2704.55 g/mol
• Exact Mass: 2702.25
• IUPAC Name: 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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
• SMILES: CCc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC4CCC3C4)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1.Cc1nc(OC2CCC23CCC3)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1.Cc1nc(OC2CCCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1
• InChI: InChI=1S/C31H37N5O4.C30H34FN5O4.C29H35N5O4.C28H29ClF3N5O4.C28H33N5O4/c1-20(2)36-28-26(29(38)34(30(36)39)17-8-18-37)35(19-22-9-5-4-6-10-22)27(33-28)23-11-12-25(32-21(23)3)40-24-13-16-31(24)14-7-15-31;1-3-34-28-26(29(38)35(30(34)39)13-4-14-37)36(17-19-6-9-22(31)10-7-19)27(33-28)23-11-12-25(32-18(23)2)40-24-16-20-5-8-21(24)15-20;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;1-3-22-21(14-15-23(29-22)37-20-12-8-13-20)25-30-26-24(33(25)18-19-10-6-5-7-11-19)27(35)32(16-9-17-34)28(36)31(26)4-2/h4-6,9-12,20,24,37H,7-8,13-19H2,1-3H3;6-7,9-12,20-21,24,37H,3-5,8,13-17H2,1-2H3;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;5-7,10-11,14-15,20,34H,3-4,8-9,12-13,16-18H2,1-2H3
• InChIKey: HNQLQQLISXYZAN-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 46
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2704.55
LogP ≤ 5	20.49
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-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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?

The IUPAC name of 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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 (CID 158533370) is 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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.

What is the SMILES notation for 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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?

The canonical SMILES for 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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 is CCc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC4CCC3C4)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(Cl)cc1.Cc1nc(OC2CCC23CCC3)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1.Cc1nc(OC2CCCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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?

The InChIKey is HNQLQQLISXYZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4.C30H34FN5O4.C29H35N5O4.C28H29ClF3N5O4.C28H33N5O4/c1-20(2)36-28-26(29(38)34(30(36)39)17-8-18-37)35(19-22-9-5-4-6-10-22)27(33-28)23-11-12-25(32-21(23)3)40-24-13-16-31(24)14-7-15-31;1-3-34-28-26(29(38)35(30(34)39)13-4-14-37)36(17-19-6-9-22(31)10-7-19)27(33-28)23-11-12-25(32-18(23)2)40-24-16-20-5-8-21(24)15-20;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;1-3-22-21(14-15-23(29-22)37-20-12-8-13-20)25-30-26-24(33(25)18-19-10-6-5-7-11-19)27(35)32(16-9-17-34)28(36)31(26)4-2/h4-6,9-12,20,24,37H,7-8,13-19H2,1-3H3;6-7,9-12,20-21,24,37H,3-5,8,13-17H2,1-2H3;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;5-7,10-11,14-15,20,34H,3-4,8-9,12-13,16-18H2,1-2H3.

What are the key properties of 7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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?

7-benzyl-8-(6-cyclobutyloxy-2-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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 has a molecular weight of 2704.55 g/mol, XLogP of 20.49, 46 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-ethyl-3-pyridinyl)-3-ethyl-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-1-(3-hydroxypropyl)-8-(2-methyl-6-spiro[3.3]heptan-3-yloxy-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;8-[6-(2-bicyclo[2.2.1]heptanyloxy)-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)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 is sourced from PubChem (CID 158533370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).