2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C41H45BrFN9O11S — CID 155184605

About 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184605) has the molecular formula C41H45BrFN9O11S and a molecular weight of 970.83 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184605
• Molecular Formula: C41H45BrFN9O11S
• Molecular Weight: 970.83 g/mol
• Exact Mass: 969.21
• IUPAC Name: 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1cc(S(=O)(=O)NCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
• InChI: InChI=1S/C41H45BrFN9O11S/c1-24-22-25(8-9-29(24)49-41-46-23-27(42)37(51-41)48-31-7-3-5-28(43)35(31)36(44)54)64(58,59)47-13-15-61-17-19-63-21-20-62-18-16-60-14-12-45-30-6-2-4-26-34(30)40(57)52(39(26)56)32-10-11-33(53)50-38(32)55/h2-9,22-23,32,45,47H,10-21H2,1H3,(H2,44,54)(H,50,53,55)(H2,46,48,49,51)
• InChIKey: ZOJWMCDSTRTTOW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 271.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.83
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184605) is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(S(=O)(=O)NCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.

What is the InChIKey of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is ZOJWMCDSTRTTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45BrFN9O11S/c1-24-22-25(8-9-29(24)49-41-46-23-27(42)37(51-41)48-31-7-3-5-28(43)35(31)36(44)54)64(58,59)47-13-15-61-17-19-63-21-20-62-18-16-60-14-12-45-30-6-2-4-26-34(30)40(57)52(39(26)56)32-10-11-33(53)50-38(32)55/h2-9,22-23,32,45,47H,10-21H2,1H3,(H2,44,54)(H,50,53,55)(H2,46,48,49,51).

What are the key properties of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 970.83 g/mol, XLogP of 3.13, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).