2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C41H46F4N10O9S — CID 177052119

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 177052119) has the molecular formula C41H46F4N10O9S and a molecular weight of 930.94 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 177052119
• Molecular Formula: C41H46F4N10O9S
• Molecular Weight: 930.94 g/mol
• Exact Mass: 930.31
• IUPAC Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SNCCOCCOCCOCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C41H46F4N10O9S/c1-40(2,61)23-54-22-24(19-49-54)35-27(41(43,44)45)20-48-39(53-35)51-29-7-6-25(18-28(29)42)65-50-11-13-63-15-17-64-16-14-62-12-10-46-33(57)21-47-30-5-3-4-26-34(30)38(60)55(37(26)59)31-8-9-32(56)52-36(31)58/h3-7,18-20,22,31,47,50,61H,8-17,21,23H2,1-2H3,(H,46,57)(H,48,51,53)(H,52,56,58)
• InChIKey: HPFDMAIRUONFMX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 240.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.94
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 177052119) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SNCCOCCOCCOCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is HPFDMAIRUONFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N10O9S/c1-40(2,61)23-54-22-24(19-49-54)35-27(41(43,44)45)20-48-39(53-35)51-29-7-6-25(18-28(29)42)65-50-11-13-63-15-17-64-16-14-62-12-10-46-33(57)21-47-30-5-3-4-26-34(30)38(60)55(37(26)59)31-8-9-32(56)52-36(31)58/h3-7,18-20,22,31,47,50,61H,8-17,21,23H2,1-2H3,(H,46,57)(H,48,51,53)(H,52,56,58).

What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 930.94 g/mol, XLogP of 3.29, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[2-[2-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 177052119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).