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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C41H45BrFN9O11S — CID 155184681

IUPAC2-[[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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)ccc1S(=O)(=O)NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C41H45BrFN9O11S/c1-24-22-25(48-41-46-23-27(42)37(51-41)49-30-7-3-5-28(43)35(30)36(44)54)8-10-32(24)64(58,59)47-13-15-61-17-19-63-21-20-62-18-16-60-14-12-45-29-6-2-4-26-34(29)40(57)52(39(26)56)31-9-11-33(53)50-38(31)55/h2-8,10,22-23,31,45,47H,9,11-21H2,1H3,(H2,44,54)(H,50,53,55)(H2,46,48,49,51)
InChIKeyJVMUJMDAZUXTJQ-UHFFFAOYSA-N
MW970.83 g/mol
LogP3.13
Rot. Bonds24

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]-3-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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184681) 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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184681
Molecular FormulaC41H45BrFN9O11S
Molecular Weight970.83 g/mol
Exact Mass969.21
IUPAC Name2-[[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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)ccc1S(=O)(=O)NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C41H45BrFN9O11S/c1-24-22-25(48-41-46-23-27(42)37(51-41)49-30-7-3-5-28(43)35(30)36(44)54)8-10-32(24)64(58,59)47-13-15-61-17-19-63-21-20-62-18-16-60-14-12-45-29-6-2-4-26-34(29)40(57)52(39(26)56)31-9-11-33(53)50-38(31)55/h2-8,10,22-23,31,45,47H,9,11-21H2,1H3,(H2,44,54)(H,50,53,55)(H2,46,48,49,51)
InChIKeyJVMUJMDAZUXTJQ-UHFFFAOYSA-N
XLogP3.13
TPSA271.60 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.83
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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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]-3-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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184681) 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]-3-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]-3-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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)ccc1S(=O)(=O)NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is JVMUJMDAZUXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45BrFN9O11S/c1-24-22-25(48-41-46-23-27(42)37(51-41)49-30-7-3-5-28(43)35(30)36(44)54)8-10-32(24)64(58,59)47-13-15-61-17-19-63-21-20-62-18-16-60-14-12-45-29-6-2-4-26-34(29)40(57)52(39(26)56)31-9-11-33(53)50-38(31)55/h2-8,10,22-23,31,45,47H,9,11-21H2,1H3,(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]-3-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]-3-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]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).