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

C₂₆H₂₅F₃N₆O₂S₃ — CID 143891496

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 143891496) has the molecular formula C₂₆H₂₅F₃N₆O₂S₃ and a molecular weight of 606.72 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• PubChem CID: 143891496
• Molecular Formula: C₂₆H₂₅F₃N₆O₂S₃
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.12
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• SMILES: CSCCNc1nccc(-c2sc(N3CCOCC3)nc2-c2ccc(F)c(NS(=O)c3c(F)cccc3F)c2)n1
• InChI: InChI=1S/C26H25F3N6O2S3/c1-38-14-9-31-25-30-8-7-20(32-25)23-22(33-26(39-23)35-10-12-37-13-11-35)16-5-6-17(27)21(15-16)34-40(36)24-18(28)3-2-4-19(24)29/h2-8,15,34H,9-14H2,1H3,(H,30,31,32)
• InChIKey: IKXWASUVXVIHJC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-morpholin-4-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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 143891496) is 2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is CSCCNc1nccc(-c2sc(N3CCOCC3)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-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

The InChIKey is IKXWASUVXVIHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S3/c1-38-14-9-31-25-30-8-7-20(32-25)23-22(33-26(39-23)35-10-12-37-13-11-35)16-5-6-17(27)21(15-16)34-40(36)24-18(28)3-2-4-19(24)29/h2-8,15,34H,9-14H2,1H3,(H,30,31,32).

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 606.72 g/mol, XLogP of 5.43, 10 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-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 143891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143891496 — identifiers, structure, computed properties (public domain)

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