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

C28H37BrFN3O2SSi — CID 169088962

IUPAC7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(F)cc(Nc2ncc3ccc(Br)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H37BrFN3O2SSi/c1-28(2,3)37(5,6)35-23-10-8-22(9-11-23)34-26-24(29)12-7-19-16-31-27(33-25(19)26)32-21-14-18(17-36-4)13-20(30)15-21/h7,12-16,22-23H,8-11,17H2,1-6H3,(H,31,32,33)
InChIKeyKZDMDDDIBNJFOR-UHFFFAOYSA-N
MW606.68 g/mol
LogP8.85
Rot. Bonds8

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

7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088962) has the molecular formula C28H37BrFN3O2SSi and a molecular weight of 606.68 g/mol. Its IUPAC name is 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088962
Molecular FormulaC28H37BrFN3O2SSi
Molecular Weight606.68 g/mol
Exact Mass605.15
IUPAC Name7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1cc(F)cc(Nc2ncc3ccc(Br)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H37BrFN3O2SSi/c1-28(2,3)37(5,6)35-23-10-8-22(9-11-23)34-26-24(29)12-7-19-16-31-27(33-25(19)26)32-21-14-18(17-36-4)13-20(30)15-21/h7,12-16,22-23H,8-11,17H2,1-6H3,(H,31,32,33)
InChIKeyKZDMDDDIBNJFOR-UHFFFAOYSA-N
XLogP8.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 58.85
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

N-(3-bromo-4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102852
N-[3-bromo-5-(trifluoromethyl)phenyl]-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102859
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
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088990
7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine
CID 171812173
7-bromo-N-[2-(methylsulfinylmethyl)-6-(trifluoromethyl)-4-pyridinyl]-8-propan-2-yloxyquinazolin-2-amine
CID 171812187
7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
CID 176669322
4-[2-[3-Amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
CID 167157945

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088962) is 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1cc(F)cc(Nc2ncc3ccc(Br)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1.
What is the InChIKey of 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is KZDMDDDIBNJFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrFN3O2SSi/c1-28(2,3)37(5,6)35-23-10-8-22(9-11-23)34-26-24(29)12-7-19-16-31-27(33-25(19)26)32-21-14-18(17-36-4)13-20(30)15-21/h7,12-16,22-23H,8-11,17H2,1-6H3,(H,31,32,33).
What are the key properties of 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 606.68 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).