tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C35H48F3N5O9S — CID 146309727

About tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 146309727) has the molecular formula C35H48F3N5O9S and a molecular weight of 771.86 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 146309727
• Molecular Formula: C35H48F3N5O9S
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.31
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCS(=O)(=O)Nc1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C35H48F3N5O9S/c1-5-53(45,46)43-28-8-6-7-26(23-28)24-39-32-30(35(36,37)38)25-40-33(42-32)41-27-9-11-29(12-10-27)51-22-21-50-20-19-49-18-17-48-16-15-47-14-13-31(44)52-34(2,3)4/h6-12,23,25,43H,5,13-22,24H2,1-4H3,(H2,39,40,41,42)
• InChIKey: OFOBIQCQKJFPOI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 168.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 146309727) is tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCS(=O)(=O)Nc1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc3)ncc2C(F)(F)F)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is OFOBIQCQKJFPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F3N5O9S/c1-5-53(45,46)43-28-8-6-7-26(23-28)24-39-32-30(35(36,37)38)25-40-33(42-32)41-27-9-11-29(12-10-27)51-22-21-50-20-19-49-18-17-48-16-15-47-14-13-31(44)52-34(2,3)4/h6-12,23,25,43H,5,13-22,24H2,1-4H3,(H2,39,40,41,42).

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 771.86 g/mol, XLogP of 5.79, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 146309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).