tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane

C27H39N5O2SSi — CID 165127912

About tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane

tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane (PubChem CID 165127912) has the molecular formula C27H39N5O2SSi and a molecular weight of 525.80 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane
• PubChem CID: 165127912
• Molecular Formula: C27H39N5O2SSi
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane
• SMILES: CSc1nc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc(N2CCCC2)n1
• InChI: InChI=1S/C27H39N5O2SSi/c1-27(2,3)36(5,6)34-19-12-13-22-20(17-19)25(30-32(22)24-11-7-10-16-33-24)21-18-23(29-26(28-21)35-4)31-14-8-9-15-31/h12-13,17-18,24H,7-11,14-16H2,1-6H3
• InChIKey: UIZQGJQFXKZFLA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 65.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane (CID 165127912) is tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane is CSc1nc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc(N2CCCC2)n1.

What is the InChIKey of tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The InChIKey is UIZQGJQFXKZFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2SSi/c1-27(2,3)36(5,6)34-19-12-13-22-20(17-19)25(30-32(22)24-11-7-10-16-33-24)21-18-23(29-26(28-21)35-4)31-14-8-9-15-31/h12-13,17-18,24H,7-11,14-16H2,1-6H3.

What are the key properties of tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane?

tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane has a molecular weight of 525.80 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[3-(2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]oxysilane is sourced from PubChem (CID 165127912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).