5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C21H16ClF3N6O4S — CID 170349522

About 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 170349522) has the molecular formula C21H16ClF3N6O4S and a molecular weight of 540.91 g/mol. Its IUPAC name is 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
• PubChem CID: 170349522
• Molecular Formula: C21H16ClF3N6O4S
• Molecular Weight: 540.91 g/mol
• Exact Mass: 540.06
• IUPAC Name: 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ncc(F)c(-c2ccc3nc(NCCO)ncc3c2F)c1F
• InChI: InChI=1S/C21H16ClF3N6O4S/c1-35-20-15(6-10(22)7-28-20)36(33,34)31-19-18(25)16(13(23)9-27-19)11-2-3-14-12(17(11)24)8-29-21(30-14)26-4-5-32/h2-3,6-9,32H,4-5H2,1H3,(H,27,31)(H,26,29,30)
• InChIKey: KEJWKMPMZXRQNA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.91
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?

The IUPAC name of 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 170349522) is 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ncc(F)c(-c2ccc3nc(NCCO)ncc3c2F)c1F.

What is the InChIKey of 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?

The InChIKey is KEJWKMPMZXRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O4S/c1-35-20-15(6-10(22)7-28-20)36(33,34)31-19-18(25)16(13(23)9-27-19)11-2-3-14-12(17(11)24)8-29-21(30-14)26-4-5-32/h2-3,6-9,32H,4-5H2,1H3,(H,27,31)(H,26,29,30).

What are the key properties of 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?

5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 540.91 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3,5-difluoro-4-[5-fluoro-2-(2-hydroxyethylamino)quinazolin-6-yl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170349522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).