2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C38H46BrFN10O9S — CID 155706035

About 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155706035) has the molecular formula C38H46BrFN10O9S and a molecular weight of 917.82 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155706035
• Molecular Formula: C38H46BrFN10O9S
• Molecular Weight: 917.82 g/mol
• Exact Mass: 916.23
• IUPAC Name: 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: CCN(CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O)CCC(=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1
• InChI: InChI=1S/C38H46BrFN10O9S/c1-2-48(18-19-59-28-8-3-5-23-31(28)37(56)50(36(23)55)27-9-10-30(52)46-35(27)54)15-13-29(51)42-14-20-60(57,58)49-16-11-22(12-17-49)44-38-43-21-24(39)34(47-38)45-26-7-4-6-25(40)32(26)33(41)53/h3-8,21-22,27,36,55H,2,9-20H2,1H3,(H2,41,53)(H,42,51)(H,46,52,54)(H2,43,44,45,47)
• InChIKey: LCLKGGGFKCMZJR-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 258.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.82
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155706035) is 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is CCN(CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O)CCC(=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1.

What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is LCLKGGGFKCMZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46BrFN10O9S/c1-2-48(18-19-59-28-8-3-5-23-31(28)37(56)50(36(23)55)27-9-10-30(52)46-35(27)54)15-13-29(51)42-14-20-60(57,58)49-16-11-22(12-17-49)44-38-43-21-24(39)34(47-38)45-26-7-4-6-25(40)32(26)33(41)53/h3-8,21-22,27,36,55H,2,9-20H2,1H3,(H2,41,53)(H,42,51)(H,46,52,54)(H2,43,44,45,47).

What are the key properties of 2-[[5-bromo-2-[[1-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 917.82 g/mol, XLogP of 1.59, 18 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-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155706035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).