6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H22F3N5O — CID 136960529

About 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136960529) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 136960529
• Molecular Formula: C24H22F3N5O
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccc(F)nc4)nc32)CC1
• InChI: InChI=1S/C24H22F3N5O/c1-24(27)8-6-17(7-9-24)32-22-19(13-29-32)23(33)31-21(30-22)11-15-10-16(25)3-4-18(15)14-2-5-20(26)28-12-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,30,31,33)
• InChIKey: FDUDGPTXBVPQJN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136960529) is 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccc(F)nc4)nc32)CC1.

What is the InChIKey of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is FDUDGPTXBVPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-24(27)8-6-17(7-9-24)32-22-19(13-29-32)23(33)31-21(30-22)11-15-10-16(25)3-4-18(15)14-2-5-20(26)28-12-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,30,31,33).

What are the key properties of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 453.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136960529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).