2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide

C24H31ClN6O4 — CID 165379999

About 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide

2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 165379999) has the molecular formula C24H31ClN6O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide
• PubChem CID: 165379999
• Molecular Formula: C24H31ClN6O4
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide
• SMILES: COC1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(OCC(=O)N(C)C)C(=O)N4C)n2)CC1
• InChI: InChI=1S/C24H31ClN6O4/c1-29(2)21(32)14-35-20-12-15-11-16(5-6-19(15)30(3)23(20)33)27-22-18(25)13-26-24(28-22)31-9-7-17(34-4)8-10-31/h5-6,11,13,17,20H,7-10,12,14H2,1-4H3,(H,26,27,28)
• InChIKey: ZNAWJUWJHSEFGX-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide (CID 165379999) is 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide is COC1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(OCC(=O)N(C)C)C(=O)N4C)n2)CC1.

What is the InChIKey of 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide?

The InChIKey is ZNAWJUWJHSEFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O4/c1-29(2)21(32)14-35-20-12-15-11-16(5-6-19(15)30(3)23(20)33)27-22-18(25)13-26-24(28-22)31-9-7-17(34-4)8-10-31/h5-6,11,13,17,20H,7-10,12,14H2,1-4H3,(H,26,27,28).

What are the key properties of 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide?

2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 503.00 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 165379999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).