2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane

C29H44ClN7O3 — CID 166077383

About 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane

2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane (PubChem CID 166077383) has the molecular formula C29H44ClN7O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
• PubChem CID: 166077383
• Molecular Formula: C29H44ClN7O3
• Molecular Weight: 574.17 g/mol
• Exact Mass: 573.32
• IUPAC Name: 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
• SMILES: CC.CC.CNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCN(C)C)c1=O
• InChI: InChI=1S/C25H32ClN7O3.2C2H6/c1-27-22(34)16-36-21-14-17-13-18(7-8-20(17)33(24(21)35)12-11-31(2)3)29-23-19(26)15-28-25(30-23)32-9-5-4-6-10-32;2*1-2/h7-8,13-15H,4-6,9-12,16H2,1-3H3,(H,27,34)(H,28,29,30);2*1-2H3
• InChIKey: MOYLVDIMSWDKSJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.17
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane?

The IUPAC name of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane (CID 166077383) is 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane.

What is the SMILES notation for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane?

The canonical SMILES for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane is CC.CC.CNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc2n(CCN(C)C)c1=O.

What is the InChIKey of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane?

The InChIKey is MOYLVDIMSWDKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O3.2C2H6/c1-27-22(34)16-36-21-14-17-13-18(7-8-20(17)33(24(21)35)12-11-31(2)3)29-23-19(26)15-28-25(30-23)32-9-5-4-6-10-32;2*1-2/h7-8,13-15H,4-6,9-12,16H2,1-3H3,(H,27,34)(H,28,29,30);2*1-2H3.

What are the key properties of 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane?

2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane has a molecular weight of 574.17 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane is sourced from PubChem (CID 166077383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).