N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C35H34F5N7O2S2 — CID 88872573

About N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 88872573) has the molecular formula C35H34F5N7O2S2 and a molecular weight of 743.83 g/mol. Its IUPAC name is N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 88872573
• Molecular Formula: C35H34F5N7O2S2
• Molecular Weight: 743.83 g/mol
• Exact Mass: 743.21
• IUPAC Name: N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C35H34F5N7O2S2/c1-35(2,3)33-44-30(21-7-9-23(37)28(19-21)45-51(48,49)32-24(38)5-4-6-25(32)39)31(50-33)27-11-13-41-34(43-27)42-22-8-10-29(26(40)20-22)47-17-15-46(14-12-36)16-18-47/h4-11,13,19-20,45H,12,14-18H2,1-3H3,(H,41,42,43)
• InChIKey: FPEZRIOZAQRAMK-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.83
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 88872573) is N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1.

What is the InChIKey of N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is FPEZRIOZAQRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F5N7O2S2/c1-35(2,3)33-44-30(21-7-9-23(37)28(19-21)45-51(48,49)32-24(38)5-4-6-25(32)39)31(50-33)27-11-13-41-34(43-27)42-22-8-10-29(26(40)20-22)47-17-15-46(14-12-36)16-18-47/h4-11,13,19-20,45H,12,14-18H2,1-3H3,(H,41,42,43).

What are the key properties of N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 743.83 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 88872573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).