4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile

C29H37ClN4O2SSi — CID 169088918

IUPAC4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1C#N
InChIInChI=1S/C29H37ClN4O2SSi/c1-29(2,3)38(5,6)36-24-12-10-23(11-13-24)35-27-25(30)14-8-20-17-32-28(34-26(20)27)33-22-9-7-19(16-31)21(15-22)18-37-4/h7-9,14-15,17,23-24H,10-13,18H2,1-6H3,(H,32,33,34)
InChIKeyOUEJDZTYUMREOR-UHFFFAOYSA-N
MW569.25 g/mol
LogP8.47
Rot. Bonds8

About 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile

4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile (PubChem CID 169088918) has the molecular formula C29H37ClN4O2SSi and a molecular weight of 569.25 g/mol. Its IUPAC name is 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile
PubChem CID169088918
Molecular FormulaC29H37ClN4O2SSi
Molecular Weight569.25 g/mol
Exact Mass568.21
IUPAC Name4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1C#N
InChIInChI=1S/C29H37ClN4O2SSi/c1-29(2,3)38(5,6)36-24-12-10-23(11-13-24)35-27-25(30)14-8-20-17-32-28(34-26(20)27)33-22-9-7-19(16-31)21(15-22)18-37-4/h7-9,14-15,17,23-24H,10-13,18H2,1-6H3,(H,32,33,34)
InChIKeyOUEJDZTYUMREOR-UHFFFAOYSA-N
XLogP8.47
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.25
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile (CID 169088918) is 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile is CSCc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3n2)ccc1C#N.
What is the InChIKey of 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile?
The InChIKey is OUEJDZTYUMREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O2SSi/c1-29(2,3)38(5,6)36-24-12-10-23(11-13-24)35-27-25(30)14-8-20-17-32-28(34-26(20)27)33-22-9-7-19(16-31)21(15-22)18-37-4/h7-9,14-15,17,23-24H,10-13,18H2,1-6H3,(H,32,33,34).
What are the key properties of 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile?
4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile has a molecular weight of 569.25 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloroquinazolin-2-yl]amino]-2-(methylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 169088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).