5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H28FN5O5 — CID 121436359

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436359) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436359
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COCCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)cc1
• InChI: InChI=1S/C27H28FN5O5/c1-37-14-15-38-22-8-6-21(7-9-22)33-24-23(16-30-33)26(35)32(18-29-24)17-27(36)10-12-31(13-11-27)25(34)19-2-4-20(28)5-3-19/h2-9,16,18,36H,10-15,17H2,1H3
• InChIKey: FBTPFECSPFYSIS-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436359) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is COCCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)cc1.

What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is FBTPFECSPFYSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-37-14-15-38-22-8-6-21(7-9-22)33-24-23(16-30-33)26(35)32(18-29-24)17-27(36)10-12-31(13-11-27)25(34)19-2-4-20(28)5-3-19/h2-9,16,18,36H,10-15,17H2,1H3.

What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 521.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).