2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C26H20F3N7O2S2 — CID 58575806

About 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575806) has the molecular formula C26H20F3N7O2S2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 58575806
• Molecular Formula: C26H20F3N7O2S2
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccncn3)n2)s1
• InChI: InChI=1S/C26H20F3N7O2S2/c1-14(2)25-35-22(23(39-25)19-8-11-31-26(33-19)34-21-9-10-30-13-32-21)15-6-7-16(27)20(12-15)36-40(37,38)24-17(28)4-3-5-18(24)29/h3-14,36H,1-2H3,(H,30,31,32,33,34)
• InChIKey: NPGPHCKPUBGINE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575806) is 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccncn3)n2)s1.

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

The InChIKey is NPGPHCKPUBGINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2S2/c1-14(2)25-35-22(23(39-25)19-8-11-31-26(33-19)34-21-9-10-30-13-32-21)15-6-7-16(27)20(12-15)36-40(37,38)24-17(28)4-3-5-18(24)29/h3-14,36H,1-2H3,(H,30,31,32,33,34).

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

2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 583.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).