2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide

C23H21F2N5O5S — CID 118617125

About 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide (PubChem CID 118617125) has the molecular formula C23H21F2N5O5S and a molecular weight of 517.51 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide
• PubChem CID: 118617125
• Molecular Formula: C23H21F2N5O5S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide
• SMILES: CNc1ncc(-c2ccc3ncc(OCCOC)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H21F2N5O5S/c1-26-22-18(29-36(32,33)20-5-4-16(24)10-17(20)25)9-15(11-28-22)14-3-6-21-27-12-19(35-8-7-34-2)23(31)30(21)13-14/h3-6,9-13,29H,7-8H2,1-2H3,(H,26,28)
• InChIKey: KQJKJLRIDOLRJD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide (CID 118617125) is 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide is CNc1ncc(-c2ccc3ncc(OCCOC)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide?

The InChIKey is KQJKJLRIDOLRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5S/c1-26-22-18(29-36(32,33)20-5-4-16(24)10-17(20)25)9-15(11-28-22)14-3-6-21-27-12-19(35-8-7-34-2)23(31)30(21)13-14/h3-6,9-13,29H,7-8H2,1-2H3,(H,26,28).

What are the key properties of 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide has a molecular weight of 517.51 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118617125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).