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

C32H29F3N8O3S2 — CID 46927739

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 46927739) has the molecular formula C32H29F3N8O3S2 and a molecular weight of 694.77 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 46927739
• Molecular Formula: C32H29F3N8O3S2
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.18
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1F)c1c(F)cccc1F
• InChI: InChI=1S/C32H29F3N8O3S2/c33-22-8-6-20(18-26(22)41-48(44,45)30-23(34)4-3-5-24(30)35)28-29(47-32(40-28)43-12-1-2-13-43)25-10-11-36-31(39-25)38-21-7-9-27(37-19-21)42-14-16-46-17-15-42/h3-11,18-19,41H,1-2,12-17H2,(H,36,38,39)
• InChIKey: SFGIEXPUMGBUJQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 46927739) is 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1F)c1c(F)cccc1F.

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

The InChIKey is SFGIEXPUMGBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O3S2/c33-22-8-6-20(18-26(22)41-48(44,45)30-23(34)4-3-5-24(30)35)28-29(47-32(40-28)43-12-1-2-13-43)25-10-11-36-31(39-25)38-21-7-9-27(37-19-21)42-14-16-46-17-15-42/h3-11,18-19,41H,1-2,12-17H2,(H,36,38,39).

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 694.77 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46927739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).