2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

C27H28ClFN6O5S — CID 118613133

About 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118613133) has the molecular formula C27H28ClFN6O5S and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 118613133
• Molecular Formula: C27H28ClFN6O5S
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.15
• IUPAC Name: 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(OCCN4CCN(C)CC4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H28ClFN6O5S/c1-33-7-9-34(10-8-33)11-12-40-23-16-30-25-6-3-18(17-35(25)27(23)36)19-13-22(26(39-2)31-15-19)32-41(37,38)24-5-4-20(29)14-21(24)28/h3-6,13-17,32H,7-12H2,1-2H3
• InChIKey: UYZHBQYXZQZAQS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (CID 118613133) is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(OCCN4CCN(C)CC4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.

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

The InChIKey is UYZHBQYXZQZAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O5S/c1-33-7-9-34(10-8-33)11-12-40-23-16-30-25-6-3-18(17-35(25)27(23)36)19-13-22(26(39-2)31-15-19)32-41(37,38)24-5-4-20(29)14-21(24)28/h3-6,13-17,32H,7-12H2,1-2H3.

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

2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 603.08 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118613133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).