5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C29H25FN6O3 — CID 121435814

About 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435814) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121435814
• Molecular Formula: C29H25FN6O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.20
• IUPAC Name: 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(F)nc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1
• InChI: InChI=1S/C29H25FN6O3/c30-25-11-8-22(16-31-25)27(37)34-14-12-29(39,13-15-34)18-35-19-32-26-24(28(35)38)17-33-36(26)23-9-6-21(7-10-23)20-4-2-1-3-5-20/h1-11,16-17,19,39H,12-15,18H2
• InChIKey: FBAZELXVOHQHGN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121435814) is 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)nc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1.

What is the InChIKey of 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is FBAZELXVOHQHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-25-11-8-22(16-31-25)27(37)34-14-12-29(39,13-15-34)18-35-19-32-26-24(28(35)38)17-33-36(26)23-9-6-21(7-10-23)20-4-2-1-3-5-20/h1-11,16-17,19,39H,12-15,18H2.

What are the key properties of 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 524.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).