N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C23H15ClF2N6O3S — CID 177211869

About N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 177211869) has the molecular formula C23H15ClF2N6O3S and a molecular weight of 528.93 g/mol. Its IUPAC name is N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 177211869
• Molecular Formula: C23H15ClF2N6O3S
• Molecular Weight: 528.93 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2-c2ccncc2)c1F
• InChI: InChI=1S/C23H15ClF2N6O3S/c1-35-22-19(10-15(24)12-29-22)36(33,34)32-18-5-4-17(25)16(20(18)26)3-2-14-11-30-23(27)31-21(14)13-6-8-28-9-7-13/h4-12,32H,1H3,(H2,27,30,31)
• InChIKey: ZNRRUUGETTXTKD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 132.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.93
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 177211869) is N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2-c2ccncc2)c1F.

What is the InChIKey of N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is ZNRRUUGETTXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N6O3S/c1-35-22-19(10-15(24)12-29-22)36(33,34)32-18-5-4-17(25)16(20(18)26)3-2-14-11-30-23(27)31-21(14)13-6-8-28-9-7-13/h4-12,32H,1H3,(H2,27,30,31).

What are the key properties of N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 528.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 177211869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).