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]benzenesulfinamide

C32H29F3N8O2S2 — CID 70853938

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]benzenesulfinamide

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]benzenesulfinamide (PubChem CID 70853938) has the molecular formula C32H29F3N8O2S2 and a molecular weight of 678.77 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]benzenesulfinamide.

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]benzenesulfinamide
• PubChem CID: 70853938
• Molecular Formula: C32H29F3N8O2S2
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.18
• 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]benzenesulfinamide
• SMILES: O=S(Nc1cc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1F)c1c(F)cccc1F
• InChI: InChI=1S/C32H29F3N8O2S2/c33-22-8-6-20(18-26(22)41-47(44)30-23(34)4-3-5-24(30)35)28-29(46-32(40-28)43-12-1-2-13-43)25-10-11-36-31(39-25)38-21-7-9-27(37-19-21)42-14-16-45-17-15-42/h3-11,18-19,41H,1-2,12-17H2,(H,36,38,39)
• InChIKey: HDTAGBXTDYLZDV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	6.39
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-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide?

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]benzenesulfinamide (CID 70853938) 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]benzenesulfinamide.

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]benzenesulfinamide?

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]benzenesulfinamide is O=S(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]benzenesulfinamide?

The InChIKey is HDTAGBXTDYLZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O2S2/c33-22-8-6-20(18-26(22)41-47(44)30-23(34)4-3-5-24(30)35)28-29(46-32(40-28)43-12-1-2-13-43)25-10-11-36-31(39-25)38-21-7-9-27(37-19-21)42-14-16-45-17-15-42/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]benzenesulfinamide?

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]benzenesulfinamide has a molecular weight of 678.77 g/mol, XLogP of 6.39, 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-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 70853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).