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

C25H24F3N5OS3 — CID 143891534

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 143891534) has the molecular formula C25H24F3N5OS3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• PubChem CID: 143891534
• Molecular Formula: C25H24F3N5OS3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.11
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• SMILES: CSCCNc1nccc(-c2sc(C(C)C)nc2-c2ccc(F)c(NS(=O)c3c(F)cccc3F)c2)n1
• InChI: InChI=1S/C25H24F3N5OS3/c1-14(2)24-32-21(22(36-24)19-9-10-29-25(31-19)30-11-12-35-3)15-7-8-16(26)20(13-15)33-37(34)23-17(27)5-4-6-18(23)28/h4-10,13-14,33H,11-12H2,1-3H3,(H,29,30,31)
• InChIKey: QOTIITHXIBYDOJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 143891534) is 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is CSCCNc1nccc(-c2sc(C(C)C)nc2-c2ccc(F)c(NS(=O)c3c(F)cccc3F)c2)n1.

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

The InChIKey is QOTIITHXIBYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS3/c1-14(2)24-32-21(22(36-24)19-9-10-29-25(31-19)30-11-12-35-3)15-7-8-16(26)20(13-15)33-37(34)23-17(27)5-4-6-18(23)28/h4-10,13-14,33H,11-12H2,1-3H3,(H,29,30,31).

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 563.70 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 143891534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).