2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C37H37BrFN9O7S — CID 170953198

About 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 170953198) has the molecular formula C37H37BrFN9O7S and a molecular weight of 850.73 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 170953198
• Molecular Formula: C37H37BrFN9O7S
• Molecular Weight: 850.73 g/mol
• Exact Mass: 849.17
• IUPAC Name: 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1cc(SNCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
• InChI: InChI=1S/C37H37BrFN9O7S/c1-20-18-21(8-9-25(20)45-37-42-19-23(38)33(47-37)44-27-7-3-5-24(39)31(27)32(40)50)56-43-13-15-55-17-16-54-14-12-41-26-6-2-4-22-30(26)36(53)48(35(22)52)28-10-11-29(49)46-34(28)51/h2-9,18-19,28,41,43H,10-17H2,1H3,(H2,40,50)(H,46,49,51)(H2,42,44,45,47)
• InChIKey: UHGBDGOOIZGGPO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 219.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 170953198) is 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(SNCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.

What is the InChIKey of 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is UHGBDGOOIZGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrFN9O7S/c1-20-18-21(8-9-25(20)45-37-42-19-23(38)33(47-37)44-27-7-3-5-24(39)31(27)32(40)50)56-43-13-15-55-17-16-54-14-12-41-26-6-2-4-22-30(26)36(53)48(35(22)52)28-10-11-29(49)46-34(28)51/h2-9,18-19,28,41,43H,10-17H2,1H3,(H2,40,50)(H,46,49,51)(H2,42,44,45,47).

What are the key properties of 2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 850.73 g/mol, XLogP of 4.42, 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-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 170953198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).