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

C28H38FN3O2SSi — CID 169088990

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(F)cc(Nc2ncc3cccc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38FN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-9-7-8-20-17-30-27(32-26(20)25)31-22-15-19(18-35-4)14-21(29)16-22/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32)
InChIKeyQJVSPHZIMAWJCH-UHFFFAOYSA-N
MW527.78 g/mol
LogP8.09
Rot. Bonds8

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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088990) has the molecular formula C28H38FN3O2SSi and a molecular weight of 527.78 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088990
Molecular FormulaC28H38FN3O2SSi
Molecular Weight527.78 g/mol
Exact Mass527.24
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(F)cc(Nc2ncc3cccc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38FN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-9-7-8-20-17-30-27(32-26(20)25)31-22-15-19(18-35-4)14-21(29)16-22/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32)
InChIKeyQJVSPHZIMAWJCH-UHFFFAOYSA-N
XLogP8.09
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine with MolForge

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Related Compounds

4-[2-[(7-Fluoroquinolin-4-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513535
4-[7-Fluoro-2-(quinolin-6-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513551
1-[6-[(3-Fluorophenyl)methoxy]quinazolin-7-yl]-3-(4-methylphenyl)urea
CID 118709300
1-[6-[(2-Fluorophenyl)methoxy]quinazolin-7-yl]-3-(4-methylphenyl)urea
CID 118709303
1-[6-[(4-Fluorophenyl)methoxy]quinazolin-7-yl]-3-(4-methylphenyl)urea
CID 118709308
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(quinolin-8-yloxymethyl)phenyl]acetamide
CID 134433614
4-[2-[(2-Methylquinolin-6-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513561
4-[[8-(4,4-Difluorocyclohexyl)oxyquinazolin-2-yl]amino]cyclohexan-1-ol
CID 58082423
N-[4-(3-fluoropropyl)cyclohexyl]-8-(oxan-4-yloxy)quinazolin-2-amine
CID 58082433
N-(4,4-difluorocyclohexyl)-8-(oxan-4-yloxy)quinazolin-2-amine
CID 58082598
2-Benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine
CID 58787193
6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine
CID 58905139

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088990) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1cc(F)cc(Nc2ncc3cccc(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-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is QJVSPHZIMAWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-9-7-8-20-17-30-27(32-26(20)25)31-22-15-19(18-35-4)14-21(29)16-22/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 527.78 g/mol, XLogP of 8.09, 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-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).