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

C35H35F4N7O4S3 — CID 58575768

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575768) has the molecular formula C35H35F4N7O4S3 and a molecular weight of 789.90 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 58575768
• Molecular Formula: C35H35F4N7O4S3
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.18
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C35H35F4N7O4S3/c1-21(2)34-43-31(22-7-9-24(36)29(19-22)44-53(49,50)33-25(37)5-4-6-26(33)38)32(51-34)28-11-12-40-35(42-28)41-23-8-10-30(27(39)20-23)46-15-13-45(14-16-46)17-18-52(3,47)48/h4-12,19-21,44H,13-18H2,1-3H3,(H,40,41,42)
• InChIKey: OYEGYQHBEGLJBT-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575768) is 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.

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

The InChIKey is OYEGYQHBEGLJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N7O4S3/c1-21(2)34-43-31(22-7-9-24(36)29(19-22)44-53(49,50)33-25(37)5-4-6-26(33)38)32(51-34)28-11-12-40-35(42-28)41-23-8-10-30(27(39)20-23)46-15-13-45(14-16-46)17-18-52(3,47)48/h4-12,19-21,44H,13-18H2,1-3H3,(H,40,41,42).

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

2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 789.90 g/mol, XLogP of 6.66, 12 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-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).