7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

C142H163F4N25O20 — CID 158794208

About 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (PubChem CID 158794208) has the molecular formula C142H163F4N25O20 and a molecular weight of 2616.01 g/mol. Its IUPAC name is 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
• PubChem CID: 158794208
• Molecular Formula: C142H163F4N25O20
• Molecular Weight: 2616.01 g/mol
• Exact Mass: 2614.24
• IUPAC Name: 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
• SMILES: CCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC=CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(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.C29H35N5O4.2C28H32FN5O4.C28H30FN5O4/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;1-4-19(2)34-27-25(28(36)32(29(34)37)16-9-17-35)33(18-21-10-6-5-7-11-21)26(31-27)23-14-15-24(30-20(23)3)38-22-12-8-13-22;1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;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/h5-7,9-12,18,21,36H,8,13-17H2,1-4H3;5-7,10-11,14-15,19,22,35H,4,8-9,12-13,16-18H2,1-3H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;9-14,21,35H,3-8,15-17H2,1-2H3;4-5,9-14,21,35H,3,6-8,15-17H2,1-2H3
• InChIKey: ISQWYAGWEUYMQU-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 46
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2616.01
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (CID 158794208) is 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.

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

The canonical SMILES for 7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is CCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC=CC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(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-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?

The InChIKey is ISQWYAGWEUYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4.C29H35N5O4.2C28H32FN5O4.C28H30FN5O4/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;1-4-19(2)34-27-25(28(36)32(29(34)37)16-9-17-35)33(18-21-10-6-5-7-11-21)26(31-27)23-14-15-24(30-20(23)3)38-22-12-8-13-22;1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;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/h5-7,9-12,18,21,36H,8,13-17H2,1-4H3;5-7,10-11,14-15,19,22,35H,4,8-9,12-13,16-18H2,1-3H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;9-14,21,35H,3-8,15-17H2,1-2H3;4-5,9-14,21,35H,3,6-8,15-17H2,1-2H3.

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

7-benzyl-3-butan-2-yl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione has a molecular weight of 2616.01 g/mol, XLogP of 18.63, 46 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-cyclobutyloxy-2-methyl-3-pyridinyl)-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-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-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 158794208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).