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

C32H29F3N8O4S2 — CID 58575912

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

2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575912) has the molecular formula C32H29F3N8O4S2 and a molecular weight of 710.76 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 58575912
• Molecular Formula: C32H29F3N8O4S2
• Molecular Weight: 710.76 g/mol
• Exact Mass: 710.17
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1F)c1c(F)cccc1F
• InChI: InChI=1S/C32H29F3N8O4S2/c33-22-6-4-20(18-26(22)41-49(44,45)30-23(34)2-1-3-24(30)35)28-29(48-32(40-28)43-12-16-47-17-13-43)25-8-9-36-31(39-25)38-21-5-7-27(37-19-21)42-10-14-46-15-11-42/h1-9,18-19,41H,10-17H2,(H,36,38,39)
• InChIKey: BWXUZLAINIDOCG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575912) is 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1F)c1c(F)cccc1F.

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

The InChIKey is BWXUZLAINIDOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O4S2/c33-22-6-4-20(18-26(22)41-49(44,45)30-23(34)2-1-3-24(30)35)28-29(48-32(40-28)43-12-16-47-17-13-43)25-8-9-36-31(39-25)38-21-5-7-27(37-19-21)42-10-14-46-15-11-42/h1-9,18-19,41H,10-17H2,(H,36,38,39).

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

2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 710.76 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).