tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane

C27H39N5O5SSi — CID 165127683

About tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane

tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane (PubChem CID 165127683) has the molecular formula C27H39N5O5SSi and a molecular weight of 573.79 g/mol. Its IUPAC name is tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane
• PubChem CID: 165127683
• Molecular Formula: C27H39N5O5SSi
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane
• SMILES: COC1CN(c2cc(-c3nn(C4CCCCO4)c4ccc(O[Si](C)(C)C(C)(C)C)cc34)nc(S(C)(=O)=O)n2)C1
• InChI: InChI=1S/C27H39N5O5SSi/c1-27(2,3)39(6,7)37-18-11-12-22-20(14-18)25(30-32(22)24-10-8-9-13-36-24)21-15-23(31-16-19(17-31)35-4)29-26(28-21)38(5,33)34/h11-12,14-15,19,24H,8-10,13,16-17H2,1-7H3
• InChIKey: IVUGRDSFCLAJSC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 108.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane (CID 165127683) is tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane is COC1CN(c2cc(-c3nn(C4CCCCO4)c4ccc(O[Si](C)(C)C(C)(C)C)cc34)nc(S(C)(=O)=O)n2)C1.

What is the InChIKey of tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane?

The InChIKey is IVUGRDSFCLAJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5SSi/c1-27(2,3)39(6,7)37-18-11-12-22-20(14-18)25(30-32(22)24-10-8-9-13-36-24)21-15-23(31-16-19(17-31)35-4)29-26(28-21)38(5,33)34/h11-12,14-15,19,24H,8-10,13,16-17H2,1-7H3.

What are the key properties of tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane?

tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane has a molecular weight of 573.79 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 165127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).