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

C36H29F3N6O4S2 — CID 162773179

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 162773179) has the molecular formula C36H29F3N6O4S2 and a molecular weight of 730.79 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 162773179
• Molecular Formula: C36H29F3N6O4S2
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.16
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C36H29F3N6O4S2/c1-48-30-21-23(45-17-19-49-20-18-45)13-14-27(30)41-36-40-16-15-29(42-36)33-32(43-35(50-33)22-7-3-2-4-8-22)24-9-5-12-28(31(24)39)44-51(46,47)34-25(37)10-6-11-26(34)38/h2-16,21,44H,17-20H2,1H3,(H,40,41,42)
• InChIKey: DHTFCUFACVNTFF-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 162773179) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

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

The InChIKey is DHTFCUFACVNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6O4S2/c1-48-30-21-23(45-17-19-49-20-18-45)13-14-27(30)41-36-40-16-15-29(42-36)33-32(43-35(50-33)22-7-3-2-4-8-22)24-9-5-12-28(31(24)39)44-51(46,47)34-25(37)10-6-11-26(34)38/h2-16,21,44H,17-20H2,1H3,(H,40,41,42).

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 730.79 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162773179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).