2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

C28H29ClFN5O6S — CID 139417865

About 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 139417865) has the molecular formula C28H29ClFN5O6S and a molecular weight of 618.09 g/mol. Its IUPAC name is 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 139417865
• Molecular Formula: C28H29ClFN5O6S
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.15
• IUPAC Name: 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(OCCN4CC(C)OC(C)C4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C28H29ClFN5O6S/c1-17-14-34(15-18(2)41-17)8-9-40-24-13-31-26-7-4-19(16-35(26)28(24)36)20-10-23(27(39-3)32-12-20)33-42(37,38)25-6-5-21(30)11-22(25)29/h4-7,10-13,16-18,33H,8-9,14-15H2,1-3H3
• InChIKey: NYILAKUDILMGBJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 139417865) is 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1ncc(-c2ccc3ncc(OCCN4CC(C)OC(C)C4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.

What is the InChIKey of 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?

The InChIKey is NYILAKUDILMGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O6S/c1-17-14-34(15-18(2)41-17)8-9-40-24-13-31-26-7-4-19(16-35(26)28(24)36)20-10-23(27(39-3)32-12-20)33-42(37,38)25-6-5-21(30)11-22(25)29/h4-7,10-13,16-18,33H,8-9,14-15H2,1-3H3.

What are the key properties of 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?

2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 618.09 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 139417865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).