2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide

C27H33ClFN5O6S — CID 139417819

About 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide

2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide (PubChem CID 139417819) has the molecular formula C27H33ClFN5O6S and a molecular weight of 610.11 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide
• PubChem CID: 139417819
• Molecular Formula: C27H33ClFN5O6S
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(OCCN4CCOCC4)c(=O)n3c2)cc1NS(=O)(=O)C1CCC(F)CC1(C)Cl
• InChI: InChI=1S/C27H33ClFN5O6S/c1-27(28)14-20(29)4-5-23(27)41(36,37)32-21-13-19(15-31-25(21)38-2)18-3-6-24-30-16-22(26(35)34(24)17-18)40-12-9-33-7-10-39-11-8-33/h3,6,13,15-17,20,23,32H,4-5,7-12,14H2,1-2H3
• InChIKey: VOIYQBHCZZWCEO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 124.36 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	610.11
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide (CID 139417819) is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide.

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

The canonical SMILES for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide is COc1ncc(-c2ccc3ncc(OCCN4CCOCC4)c(=O)n3c2)cc1NS(=O)(=O)C1CCC(F)CC1(C)Cl.

What is the InChIKey of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide?

The InChIKey is VOIYQBHCZZWCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O6S/c1-27(28)14-20(29)4-5-23(27)41(36,37)32-21-13-19(15-31-25(21)38-2)18-3-6-24-30-16-22(26(35)34(24)17-18)40-12-9-33-7-10-39-11-8-33/h3,6,13,15-17,20,23,32H,4-5,7-12,14H2,1-2H3.

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

2-chloro-4-fluoro-N-[2-methoxy-5-[3-(2-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide has a molecular weight of 610.11 g/mol, XLogP of 3.11, 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-morpholin-4-ylethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-2-methylcyclohexane-1-sulfonamide is sourced from PubChem (CID 139417819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).