2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C24H28ClFN6O4 — CID 171846981

About 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171846981) has the molecular formula C24H28ClFN6O4 and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171846981
• Molecular Formula: C24H28ClFN6O4
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2c(F)c(Nc3nc(N4CCC(O)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C24H28ClFN6O4/c1-13(2)32-18-5-4-17(21(26)15(18)10-19(23(32)35)36-12-20(34)27-3)29-22-16(25)11-28-24(30-22)31-8-6-14(33)7-9-31/h4-5,10-11,13-14,33H,6-9,12H2,1-3H3,(H,27,34)(H,28,29,30)
• InChIKey: KFUSRWNWJNYFMU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 171846981) is 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2c(F)c(Nc3nc(N4CCC(O)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is KFUSRWNWJNYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O4/c1-13(2)32-18-5-4-17(21(26)15(18)10-19(23(32)35)36-12-20(34)27-3)29-22-16(25)11-28-24(30-22)31-8-6-14(33)7-9-31/h4-5,10-11,13-14,33H,6-9,12H2,1-3H3,(H,27,34)(H,28,29,30).

What are the key properties of 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 518.98 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).