2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C35H34F4N8O2S2 — CID 86660678

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 86660678) has the molecular formula C35H34F4N8O2S2 and a molecular weight of 738.84 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 86660678
• Molecular Formula: C35H34F4N8O2S2
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.22
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C35H34F4N8O2S2/c36-12-16-45-17-19-46(20-18-45)30-10-9-24(22-28(30)39)41-34-40-13-11-29(42-34)32-31(43-35(50-32)47-14-1-2-15-47)23-5-3-6-25(21-23)44-51(48,49)33-26(37)7-4-8-27(33)38/h3-11,13,21-22,44H,1-2,12,14-20H2,(H,40,41,42)
• InChIKey: KUKWQLWOLYVFND-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 86660678) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)c1)c1c(F)cccc1F.

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

The InChIKey is KUKWQLWOLYVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N8O2S2/c36-12-16-45-17-19-46(20-18-45)30-10-9-24(22-28(30)39)41-34-40-13-11-29(42-34)32-31(43-35(50-32)47-14-1-2-15-47)23-5-3-6-25(21-23)44-51(48,49)33-26(37)7-4-8-27(33)38/h3-11,13,21-22,44H,1-2,12,14-20H2,(H,40,41,42).

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

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 738.84 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86660678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).