2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde

C23H20ClFN6O4S — CID 87218329

About 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde

2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde (PubChem CID 87218329) has the molecular formula C23H20ClFN6O4S and a molecular weight of 530.97 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde
• PubChem CID: 87218329
• Molecular Formula: C23H20ClFN6O4S
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde
• SMILES: CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C=O)C(c5cc(F)cnc5Cl)C4)ncnc32)cc1
• InChI: InChI=1S/C23H20ClFN6O4S/c1-36(33,34)17-4-2-15(3-5-17)31-22-19(11-29-31)23(28-12-27-22)35-16-6-7-30(13-32)20(9-16)18-8-14(25)10-26-21(18)24/h2-5,8,10-13,16,20H,6-7,9H2,1H3
• InChIKey: MFFRIEBUSPFBLA-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 120.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde?

The IUPAC name of 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde (CID 87218329) is 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde.

What is the SMILES notation for 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde?

The canonical SMILES for 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde is CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C=O)C(c5cc(F)cnc5Cl)C4)ncnc32)cc1.

What is the InChIKey of 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde?

The InChIKey is MFFRIEBUSPFBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O4S/c1-36(33,34)17-4-2-15(3-5-17)31-22-19(11-29-31)23(28-12-27-22)35-16-6-7-30(13-32)20(9-16)18-8-14(25)10-26-21(18)24/h2-5,8,10-13,16,20H,6-7,9H2,1H3.

What are the key properties of 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde?

2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde has a molecular weight of 530.97 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde is sourced from PubChem (CID 87218329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).