8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine

C30H41N3O4SSi — CID 169088920

IUPAC8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESC=Cc1ccc2cnc(Nc3cccc(CS(C)(=O)=O)c3)nc2c1OC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C30H41N3O4SSi/c1-8-22-12-13-23-19-31-29(32-24-11-9-10-21(18-24)20-38(5,34)35)33-27(23)28(22)36-25-14-16-26(17-15-25)37-39(6,7)30(2,3)4/h8-13,18-19,25-26H,1,14-17,20H2,2-7H3,(H,31,32,33)
InChIKeyLLUGCBKJFHDZTK-UHFFFAOYSA-N
MW567.83 g/mol
LogP7.27
Rot. Bonds9

About 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine (PubChem CID 169088920) has the molecular formula C30H41N3O4SSi and a molecular weight of 567.83 g/mol. Its IUPAC name is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
PubChem CID169088920
Molecular FormulaC30H41N3O4SSi
Molecular Weight567.83 g/mol
Exact Mass567.26
IUPAC Name8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESC=Cc1ccc2cnc(Nc3cccc(CS(C)(=O)=O)c3)nc2c1OC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C30H41N3O4SSi/c1-8-22-12-13-23-19-31-29(32-24-11-9-10-21(18-24)20-38(5,34)35)33-27(23)28(22)36-25-14-16-26(17-15-25)37-39(6,7)30(2,3)4/h8-13,18-19,25-26H,1,14-17,20H2,2-7H3,(H,31,32,33)
InChIKeyLLUGCBKJFHDZTK-UHFFFAOYSA-N
XLogP7.27
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine (CID 169088920) is 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine is C=Cc1ccc2cnc(Nc3cccc(CS(C)(=O)=O)c3)nc2c1OC1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is LLUGCBKJFHDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4SSi/c1-8-22-12-13-23-19-31-29(32-24-11-9-10-21(18-24)20-38(5,34)35)33-27(23)28(22)36-25-14-16-26(17-15-25)37-39(6,7)30(2,3)4/h8-13,18-19,25-26H,1,14-17,20H2,2-7H3,(H,31,32,33).
What are the key properties of 8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 567.83 g/mol, XLogP of 7.27, 9 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-7-ethenyl-N-[3-(methylsulfonylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169088920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).