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

C28H38BrN3O2SSi — CID 169088932

IUPAC6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cccc(Nc2ncc3cc(Br)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38BrN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-16-21(29)15-20-17-30-27(32-26(20)25)31-22-9-7-8-19(14-22)18-35-4/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32)
InChIKeyXHCGZUOMZWMFEM-UHFFFAOYSA-N
MW588.69 g/mol
LogP8.71
Rot. Bonds8

About 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine

6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088932) has the molecular formula C28H38BrN3O2SSi and a molecular weight of 588.69 g/mol. Its IUPAC name is 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088932
Molecular FormulaC28H38BrN3O2SSi
Molecular Weight588.69 g/mol
Exact Mass587.16
IUPAC Name6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cccc(Nc2ncc3cc(Br)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H38BrN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-16-21(29)15-20-17-30-27(32-26(20)25)31-22-9-7-8-19(14-22)18-35-4/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32)
InChIKeyXHCGZUOMZWMFEM-UHFFFAOYSA-N
XLogP8.71
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088963
6-bromo-8-cyclohexyloxy-N-phenylquinazolin-2-amine
CID 58499046
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
CID 169088960
7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 171812193
4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
CID 70864156
N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101733
N-(3-bromo-4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102852
4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169088953
N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101978
2-N-(4-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline-2,6-diamine
CID 89102571
N-propan-2-yl-2-[4-[[8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-yl]amino]phenyl]acetamide
CID 67102543
4-[2-[[3-(1-hydroxyethyl)-2H-indazol-6-yl]amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513550

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088932) is 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1cccc(Nc2ncc3cc(Br)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1.
What is the InChIKey of 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is XHCGZUOMZWMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O2SSi/c1-28(2,3)36(5,6)34-24-12-10-23(11-13-24)33-25-16-21(29)15-20-17-30-27(32-26(20)25)31-22-9-7-8-19(14-22)18-35-4/h7-9,14-17,23-24H,10-13,18H2,1-6H3,(H,30,31,32).
What are the key properties of 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 588.69 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).