5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C29H32FN7O3 — CID 121435639

About 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435639) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121435639
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(C1CCC(Nc2cccnc2F)CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)CC1
• InChI: InChI=1S/C29H32FN7O3/c30-25-24(7-4-14-31-25)34-21-10-8-20(9-11-21)27(38)35-15-12-29(40,13-16-35)18-36-19-32-26-23(28(36)39)17-33-37(26)22-5-2-1-3-6-22/h1-7,14,17,19-21,34,40H,8-13,15-16,18H2
• InChIKey: WAPSYUDKCPBHJW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 121435639) is 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CCC(Nc2cccnc2F)CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)CC1.

What is the InChIKey of 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is WAPSYUDKCPBHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c30-25-24(7-4-14-31-25)34-21-10-8-20(9-11-21)27(38)35-15-12-29(40,13-16-35)18-36-19-32-26-23(28(36)39)17-33-37(26)22-5-2-1-3-6-22/h1-7,14,17,19-21,34,40H,8-13,15-16,18H2.

What are the key properties of 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 545.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).