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

C27H36ClFN6O3 — CID 171846976

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

2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane (PubChem CID 171846976) has the molecular formula C27H36ClFN6O3 and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
• PubChem CID: 171846976
• Molecular Formula: C27H36ClFN6O3
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
• SMILES: CC.CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCN(C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C25H30ClFN6O3.C2H6/c1-15(2)33-20-6-5-18(24(27)16(20)11-21(25(33)35)36-14-23(34)28-3)30-19-12-22(29-13-17(19)26)32-9-7-31(4)8-10-32;1-2/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,28,34)(H,29,30);1-2H3
• InChIKey: SIXFBHPEHMCESY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane (CID 171846976) is 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane.

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

The canonical SMILES for 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane is CC.CNC(=O)COc1cc2c(F)c(Nc3cc(N4CCN(C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

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

The InChIKey is SIXFBHPEHMCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O3.C2H6/c1-15(2)33-20-6-5-18(24(27)16(20)11-21(25(33)35)36-14-23(34)28-3)30-19-12-22(29-13-17(19)26)32-9-7-31(4)8-10-32;1-2/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,28,34)(H,29,30);1-2H3.

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

2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane has a molecular weight of 547.08 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane is sourced from PubChem (CID 171846976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).