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

C28H38ClN3O2SSi — CID 169088913

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3cccc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1Cl
InChIInChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-25-9-7-8-19-17-30-27(32-26(19)25)31-21-10-15-24(29)20(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32)
InChIKeyKPQRXSKWNQSRQF-UHFFFAOYSA-N
MW544.24 g/mol
LogP8.60
Rot. Bonds8

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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088913) has the molecular formula C28H38ClN3O2SSi and a molecular weight of 544.24 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088913
Molecular FormulaC28H38ClN3O2SSi
Molecular Weight544.24 g/mol
Exact Mass543.21
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3cccc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1Cl
InChIInChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-25-9-7-8-19-17-30-27(32-26(19)25)31-21-10-15-24(29)20(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32)
InChIKeyKPQRXSKWNQSRQF-UHFFFAOYSA-N
XLogP8.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 58.60
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-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
CID 169088924
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-5-fluoro-N-[3-(methylsulfinylmethyl)phenyl]quinazolin-2-amine
CID 169088928
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-fluoro-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 169088936
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088956
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-fluoro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088957
7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088962
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088990
N-(4-chlorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101773
N-(3-chlorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101820
5-chloro-8-[2-(ethylamino)ethoxy]-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 70920891
5-chloro-N-(3-chlorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 91357212
Tert-butyl-[4-(2-chloroquinazolin-8-yl)oxycyclohexyl]oxy-dimethylsilane
CID 153512440

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088913) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1cc(Nc2ncc3cccc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1Cl.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is KPQRXSKWNQSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2SSi/c1-28(2,3)36(5,6)34-23-13-11-22(12-14-23)33-25-9-7-8-19-17-30-27(32-26(19)25)31-21-10-15-24(29)20(16-21)18-35-4/h7-10,15-17,22-23H,11-14,18H2,1-6H3,(H,30,31,32).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 544.24 g/mol, XLogP of 8.60, 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-[4-chloro-3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).