3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C26H33ClFN7O2 — CID 134819709

About 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819709) has the molecular formula C26H33ClFN7O2 and a molecular weight of 530.05 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819709
• Molecular Formula: C26H33ClFN7O2
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(F)C(C)(C)C)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C26H33ClFN7O2/c1-14-6-8-15(9-7-14)13-35-19-18(16-10-17(27)12-29-11-16)30-21(22-33-24(36)37-34-22)31-20(19)32-23(35)26(5,28)25(2,3)4/h10-12,14-15,22,34H,6-9,13H2,1-5H3,(H,33,36)
• InChIKey: GWCQZKUBUPJSID-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819709) is 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)C(C)(C)C)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is GWCQZKUBUPJSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O2/c1-14-6-8-15(9-7-14)13-35-19-18(16-10-17(27)12-29-11-16)30-21(22-33-24(36)37-34-22)31-20(19)32-23(35)26(5,28)25(2,3)4/h10-12,14-15,22,34H,6-9,13H2,1-5H3,(H,33,36).

What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 530.05 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).