8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine

C28H37ClFN3O3SSi — CID 169088928

About 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088928) has the molecular formula C28H37ClFN3O3SSi and a molecular weight of 578.23 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine
• PubChem CID: 169088928
• Molecular Formula: C28H37ClFN3O3SSi
• Molecular Weight: 578.23 g/mol
• Exact Mass: 577.20
• IUPAC Name: 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine
• SMILES: CS(=O)Cc1cccc(Nc2ncc3c(F)cc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
• InChI: InChI=1S/C28H37ClFN3O3SSi/c1-28(2,3)38(5,6)36-21-12-10-20(11-13-21)35-26-23(29)15-24(30)22-16-31-27(33-25(22)26)32-19-9-7-8-18(14-19)17-37(4)34/h7-9,14-16,20-21H,10-13,17H2,1-6H3,(H,31,32,33)
• InChIKey: XVHKWDRSMAOLOI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.23
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine?

The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine (CID 169088928) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine.

What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine?

The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine is CS(=O)Cc1cccc(Nc2ncc3c(F)cc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1.

What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine?

The InChIKey is XVHKWDRSMAOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O3SSi/c1-28(2,3)38(5,6)36-21-12-10-20(11-13-21)35-26-23(29)15-24(30)22-16-31-27(33-25(22)26)32-19-9-7-8-18(14-19)17-37(4)34/h7-9,14-16,20-21H,10-13,17H2,1-6H3,(H,31,32,33).

What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine?

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 578.23 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).