8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine

C28H37F3N4O2SSi — CID 169088924

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(C(F)(F)F)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccn1
InChIInChI=1S/C28H37F3N4O2SSi/c1-27(2,3)39(5,6)37-22-10-8-21(9-11-22)36-25-23(28(29,30)31)12-7-18-16-33-26(35-24(18)25)34-19-13-14-32-20(15-19)17-38-4/h7,12-16,21-22H,8-11,17H2,1-6H3,(H,32,33,34,35)
InChIKeyVSYWBNUVCMIGAR-UHFFFAOYSA-N
MW578.78 g/mol
LogP8.36
Rot. Bonds8

About 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine (PubChem CID 169088924) has the molecular formula C28H37F3N4O2SSi and a molecular weight of 578.78 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
PubChem CID169088924
Molecular FormulaC28H37F3N4O2SSi
Molecular Weight578.78 g/mol
Exact Mass578.24
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(C(F)(F)F)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccn1
InChIInChI=1S/C28H37F3N4O2SSi/c1-27(2,3)39(5,6)37-22-10-8-21(9-11-22)36-25-23(28(29,30)31)12-7-18-16-33-26(35-24(18)25)34-19-13-14-32-20(15-19)17-38-4/h7,12-16,21-22H,8-11,17H2,1-6H3,(H,32,33,34,35)
InChIKeyVSYWBNUVCMIGAR-UHFFFAOYSA-N
XLogP8.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
8-Ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline
CID 58763212
4-[[7-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
CID 67101235
N-(3,5-difluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67102049
N-[4-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102145
8-(1-propan-2-ylpiperidin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 67102520
8-(1-propan-2-ylpiperidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 67102731
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(3-cyclopentylpropyl)-6-methoxyquinolin-2-amine
CID 90688387
7-(4-fluorophenyl)-8-methoxy-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658343

Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine (CID 169088924) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine is CSCc1cc(Nc2ncc3ccc(C(F)(F)F)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccn1.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine?
The InChIKey is VSYWBNUVCMIGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2SSi/c1-27(2,3)39(5,6)37-22-10-8-21(9-11-22)36-25-23(28(29,30)31)12-7-18-16-33-26(35-24(18)25)34-19-13-14-32-20(15-19)17-38-4/h7,12-16,21-22H,8-11,17H2,1-6H3,(H,32,33,34,35).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine has a molecular weight of 578.78 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]-7-(trifluoromethyl)quinazolin-2-amine is sourced from PubChem (CID 169088924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).