2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C39H41BrFN9O6S — CID 155184527

IUPAC2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CCC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C39H41BrFN9O6S/c1-21-18-24(14-15-29(21)46-39-43-19-27(40)36(48-39)45-31-13-5-11-28(41)34(31)35(42)52)57(55,56)49-23-8-2-6-22(7-3-9-23)44-30-12-4-10-25-26(30)20-50(38(25)54)32-16-17-33(51)47-37(32)53/h4-5,10-15,18-19,22-23,32,44,49H,2-3,6-9,16-17,20H2,1H3,(H2,42,52)(H,47,51,53)(H2,43,45,46,48)
InChIKeyKANVPSXWMFUNHX-UHFFFAOYSA-N
MW862.78 g/mol
LogP5.52
Rot. Bonds11

About 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184527) has the molecular formula C39H41BrFN9O6S and a molecular weight of 862.78 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184527
Molecular FormulaC39H41BrFN9O6S
Molecular Weight862.78 g/mol
Exact Mass861.21
IUPAC Name2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CCC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C39H41BrFN9O6S/c1-21-18-24(14-15-29(21)46-39-43-19-27(40)36(48-39)45-31-13-5-11-28(41)34(31)35(42)52)57(55,56)49-23-8-2-6-22(7-3-9-23)44-30-12-4-10-25-26(30)20-50(38(25)54)32-16-17-33(51)47-37(32)53/h4-5,10-15,18-19,22-23,32,44,49H,2-3,6-9,16-17,20H2,1H3,(H2,42,52)(H,47,51,53)(H2,43,45,46,48)
InChIKeyKANVPSXWMFUNHX-UHFFFAOYSA-N
XLogP5.52
TPSA217.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.78
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Related Compounds

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CID 178297669
CID 178300727
CID 178300727
CID 178301269
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CID 178302535
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CID 155168919
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CID 155184577
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CID 155184584
CID 155184584
CID 155184588
CID 155184588

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184527) is 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(S(=O)(=O)NC2CCCC(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CCC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.
What is the InChIKey of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is KANVPSXWMFUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BrFN9O6S/c1-21-18-24(14-15-29(21)46-39-43-19-27(40)36(48-39)45-31-13-5-11-28(41)34(31)35(42)52)57(55,56)49-23-8-2-6-22(7-3-9-23)44-30-12-4-10-25-26(30)20-50(38(25)54)32-16-17-33(51)47-37(32)53/h4-5,10-15,18-19,22-23,32,44,49H,2-3,6-9,16-17,20H2,1H3,(H2,42,52)(H,47,51,53)(H2,43,45,46,48).
What are the key properties of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 862.78 g/mol, XLogP of 5.52, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).