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

C27H37ClN6O4 — CID 156729628

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

2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane (PubChem CID 156729628) has the molecular formula C27H37ClN6O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
• PubChem CID: 156729628
• Molecular Formula: C27H37ClN6O4
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.26
• IUPAC Name: 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
• SMILES: CC.CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)NC)c(=O)n4C(C)C)n2)CCO1
• InChI: InChI=1S/C25H31ClN6O4.C2H6/c1-5-18-13-31(8-9-35-18)25-28-12-19(26)23(30-25)29-17-6-7-20-16(10-17)11-21(36-14-22(33)27-4)24(34)32(20)15(2)3;1-2/h6-7,10-12,15,18H,5,8-9,13-14H2,1-4H3,(H,27,33)(H,28,29,30);1-2H3
• InChIKey: XACOITJLTDUMOM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane (CID 156729628) is 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane.

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

The canonical SMILES for 2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane is CC.CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OCC(=O)NC)c(=O)n4C(C)C)n2)CCO1.

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

The InChIKey is XACOITJLTDUMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O4.C2H6/c1-5-18-13-31(8-9-35-18)25-28-12-19(26)23(30-25)29-17-6-7-20-16(10-17)11-21(36-14-22(33)27-4)24(34)32(20)15(2)3;1-2/h6-7,10-12,15,18H,5,8-9,13-14H2,1-4H3,(H,27,33)(H,28,29,30);1-2H3.

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

2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane has a molecular weight of 545.08 g/mol, XLogP of 4.54, 8 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-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane is sourced from PubChem (CID 156729628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).