8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C28H32FN5O4 — CID 146975041

About 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 146975041) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
• PubChem CID: 146975041
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
• SMILES: Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3
• InChIKey: ANEIVJXVYCYXHS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The IUPAC name of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 146975041) is 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

What is the SMILES notation for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The canonical SMILES for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1.

What is the InChIKey of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

The InChIKey is ANEIVJXVYCYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3.

What are the key properties of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?

8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 521.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 146975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).