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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C40H43BrFN9O11S — CID 155168919

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]anilino]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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155168919) has the molecular formula C40H43BrFN9O11S and a molecular weight of 956.80 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]anilino]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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155168919
• Molecular Formula: C40H43BrFN9O11S
• Molecular Weight: 956.80 g/mol
• Exact Mass: 955.20
• 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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)ncc1Br
• InChI: InChI=1S/C40H43BrFN9O11S/c41-27-23-45-40(50-36(27)48-30-6-2-4-28(42)34(30)35(43)53)47-24-7-9-25(10-8-24)63(57,58)46-14-16-60-18-20-62-22-21-61-19-17-59-15-13-44-29-5-1-3-26-33(29)39(56)51(38(26)55)31-11-12-32(52)49-37(31)54/h1-10,23,31,44,46H,11-22H2,(H2,43,53)(H,49,52,54)(H2,45,47,48,50)
• InChIKey: FCFITSHNFYGDJJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 271.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.80
LogP ≤ 5	2.82
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]anilino]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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155168919) 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]anilino]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]anilino]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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)ncc1Br.

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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is FCFITSHNFYGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BrFN9O11S/c41-27-23-45-40(50-36(27)48-30-6-2-4-28(42)34(30)35(43)53)47-24-7-9-25(10-8-24)63(57,58)46-14-16-60-18-20-62-22-21-61-19-17-59-15-13-44-29-5-1-3-26-33(29)39(56)51(38(26)55)31-11-12-32(52)49-37(31)54/h1-10,23,31,44,46H,11-22H2,(H2,43,53)(H,49,52,54)(H2,45,47,48,50).

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]anilino]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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 956.80 g/mol, XLogP of 2.82, 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]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155168919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).