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

C34H26F3N7O3S2 — CID 154954618

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 154954618) has the molecular formula C34H26F3N7O3S2 and a molecular weight of 701.76 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 154954618
• Molecular Formula: C34H26F3N7O3S2
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.15
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1F)c1c(F)cccc1F
• InChI: InChI=1S/C34H26F3N7O3S2/c35-24-9-5-10-25(36)32(24)49(45,46)43-26-11-4-8-23(29(26)37)30-31(48-33(42-30)21-6-2-1-3-7-21)27-14-15-38-34(41-27)40-22-12-13-28(39-20-22)44-16-18-47-19-17-44/h1-15,20,43H,16-19H2,(H,38,40,41)
• InChIKey: ICJJKVRZORLPBV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	7.13
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-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 154954618) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1F)c1c(F)cccc1F.

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

The InChIKey is ICJJKVRZORLPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N7O3S2/c35-24-9-5-10-25(36)32(24)49(45,46)43-26-11-4-8-23(29(26)37)30-31(48-33(42-30)21-6-2-1-3-7-21)27-14-15-38-34(41-27)40-22-12-13-28(39-20-22)44-16-18-47-19-17-44/h1-15,20,43H,16-19H2,(H,38,40,41).

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 701.76 g/mol, XLogP of 7.13, 9 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-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154954618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).