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

C24H28ClFN6O3 — CID 166077824

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

2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166077824) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166077824
• Molecular Formula: C24H28ClFN6O3
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCNCC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C24H28ClFN6O3/c1-14(2)32-19-5-4-17(23(26)15(19)10-20(24(32)34)35-13-22(33)27-3)30-18-11-21(29-12-16(18)25)31-8-6-28-7-9-31/h4-5,10-12,14,28H,6-9,13H2,1-3H3,(H,27,33)(H,29,30)
• InChIKey: GEDDOWKUGJFONP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166077824) is 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)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-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCNCC4)ncc3Cl)ccc2n(C(C)C)c1=O.

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

The InChIKey is GEDDOWKUGJFONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O3/c1-14(2)32-19-5-4-17(23(26)15(19)10-20(24(32)34)35-13-22(33)27-3)30-18-11-21(29-12-16(18)25)31-8-6-28-7-9-31/h4-5,10-12,14,28H,6-9,13H2,1-3H3,(H,27,33)(H,29,30).

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

2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 502.98 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-chloro-2-piperazin-1-yl-4-pyridinyl)amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166077824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).