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

C36H40BrFN10O9S — CID 155184841

IUPAC2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C36H40BrFN10O9S/c37-22-19-42-36(46-32(22)44-25-6-2-4-23(38)30(25)31(39)51)43-20-9-14-47(15-10-20)58(55,56)18-13-41-27(49)11-16-57-17-12-40-24-5-1-3-21-29(24)35(54)48(34(21)53)26-7-8-28(50)45-33(26)52/h1-6,19-20,26,40H,7-18H2,(H2,39,51)(H,41,49)(H,45,50,52)(H2,42,43,44,46)
InChIKeyHIDWZGVHAREHIX-UHFFFAOYSA-N
MW887.75 g/mol
LogP1.46
Rot. Bonds17

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

2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184841) has the molecular formula C36H40BrFN10O9S and a molecular weight of 887.75 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155184841
Molecular FormulaC36H40BrFN10O9S
Molecular Weight887.75 g/mol
Exact Mass886.19
IUPAC Name2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
InChIInChI=1S/C36H40BrFN10O9S/c37-22-19-42-36(46-32(22)44-25-6-2-4-23(38)30(25)31(39)51)43-20-9-14-47(15-10-20)58(55,56)18-13-41-27(49)11-16-57-17-12-40-24-5-1-3-21-29(24)35(54)48(34(21)53)26-7-8-28(50)45-33(26)52/h1-6,19-20,26,40H,7-18H2,(H2,39,51)(H,41,49)(H,45,50,52)(H2,42,43,44,46)
InChIKeyHIDWZGVHAREHIX-UHFFFAOYSA-N
XLogP1.46
TPSA264.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.75
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184841) is 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is HIDWZGVHAREHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrFN10O9S/c37-22-19-42-36(46-32(22)44-25-6-2-4-23(38)30(25)31(39)51)43-20-9-14-47(15-10-20)58(55,56)18-13-41-27(49)11-16-57-17-12-40-24-5-1-3-21-29(24)35(54)48(34(21)53)26-7-8-28(50)45-33(26)52/h1-6,19-20,26,40H,7-18H2,(H2,39,51)(H,41,49)(H,45,50,52)(H2,42,43,44,46).
What are the key properties of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 887.75 g/mol, XLogP of 1.46, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).