2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde

C28H31FN8O3S — CID 87067939

About 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde

2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde (PubChem CID 87067939) has the molecular formula C28H31FN8O3S and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde
• PubChem CID: 87067939
• Molecular Formula: C28H31FN8O3S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde
• SMILES: CS(=O)(=O)C1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(C=O)n4cnc5cccnc54)CC3)cn2)CC1
• InChI: InChI=1S/C28H31FN8O3S/c1-41(39,40)22-6-9-36(10-7-22)28-31-16-20(17-32-28)23-15-21(29)4-5-25(23)34-11-13-35(14-12-34)26(18-38)37-19-33-24-3-2-8-30-27(24)37/h2-5,8,15-19,22,26H,6-7,9-14H2,1H3
• InChIKey: LRFJUMXBSQWNPI-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 117.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde?

The IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde (CID 87067939) is 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde.

What is the SMILES notation for 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde?

The canonical SMILES for 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde is CS(=O)(=O)C1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(C=O)n4cnc5cccnc54)CC3)cn2)CC1.

What is the InChIKey of 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde?

The InChIKey is LRFJUMXBSQWNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3S/c1-41(39,40)22-6-9-36(10-7-22)28-31-16-20(17-32-28)23-15-21(29)4-5-25(23)34-11-13-35(14-12-34)26(18-38)37-19-33-24-3-2-8-30-27(24)37/h2-5,8,15-19,22,26H,6-7,9-14H2,1H3.

What are the key properties of 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde?

2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde has a molecular weight of 578.67 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde is sourced from PubChem (CID 87067939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).