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

C28H37ClFN3O2SSi — CID 169088956

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1ccc(F)c(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H37ClFN3O2SSi/c1-28(2,3)37(5,6)35-21-11-9-20(10-12-21)34-26-22(29)13-8-19-16-31-27(33-25(19)26)32-24-15-18(17-36-4)7-14-23(24)30/h7-8,13-16,20-21H,9-12,17H2,1-6H3,(H,31,32,33)
InChIKeyGOQSMCAHXVLNIW-UHFFFAOYSA-N
MW562.23 g/mol
LogP8.74
Rot. Bonds8

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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088956) has the molecular formula C28H37ClFN3O2SSi and a molecular weight of 562.23 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088956
Molecular FormulaC28H37ClFN3O2SSi
Molecular Weight562.23 g/mol
Exact Mass561.20
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
SMILESCSCc1ccc(F)c(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)c1
InChIInChI=1S/C28H37ClFN3O2SSi/c1-28(2,3)37(5,6)35-21-11-9-20(10-12-21)34-26-22(29)13-8-19-16-31-27(33-25(19)26)32-24-15-18(17-36-4)7-14-23(24)30/h7-8,13-16,20-21H,9-12,17H2,1-6H3,(H,31,32,33)
InChIKeyGOQSMCAHXVLNIW-UHFFFAOYSA-N
XLogP8.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.23
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine (CID 169088956) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is CSCc1ccc(F)c(Nc2ncc3ccc(Cl)c(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-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is GOQSMCAHXVLNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O2SSi/c1-28(2,3)37(5,6)35-21-11-9-20(10-12-21)34-26-22(29)13-8-19-16-31-27(33-25(19)26)32-24-15-18(17-36-4)7-14-23(24)30/h7-8,13-16,20-21H,9-12,17H2,1-6H3,(H,31,32,33).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 562.23 g/mol, XLogP of 8.74, 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-7-chloro-N-[2-fluoro-5-(methylsulfanylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).