2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide

C27H20F4N6O3S2 — CID 154954809

About 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 154954809) has the molecular formula C27H20F4N6O3S2 and a molecular weight of 616.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
• PubChem CID: 154954809
• Molecular Formula: C27H20F4N6O3S2
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.10
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4cncc(F)c4)sc3-c3ccnc(NCCO)n3)c2F)c1F
• InChI: InChI=1S/C27H20F4N6O3S2/c1-14-5-6-18(29)25(21(14)30)42(39,40)37-19-4-2-3-17(22(19)31)23-24(20-7-8-33-27(35-20)34-9-10-38)41-26(36-23)15-11-16(28)13-32-12-15/h2-8,11-13,37-38H,9-10H2,1H3,(H,33,34,35)
• InChIKey: KQJHTTYAICELJL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (CID 154954809) is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4cncc(F)c4)sc3-c3ccnc(NCCO)n3)c2F)c1F.

What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?

The InChIKey is KQJHTTYAICELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O3S2/c1-14-5-6-18(29)25(21(14)30)42(39,40)37-19-4-2-3-17(22(19)31)23-24(20-7-8-33-27(35-20)34-9-10-38)41-26(36-23)15-11-16(28)13-32-12-15/h2-8,11-13,37-38H,9-10H2,1H3,(H,33,34,35).

What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide?

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 616.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).