5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

C30H33N5O3SSi — CID 172601029

IUPAC5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESC=Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ccc2nn(COCC[Si](C)(C)C)cc12
InChIInChI=1S/C30H33N5O3SSi/c1-6-24-25(11-12-28-27(24)19-35(34-28)20-38-15-16-40(3,4)5)30-26-17-29(32-18-21(26)13-14-31-30)33-22-7-9-23(10-8-22)39(2,36)37/h6-14,17-19H,1,15-16,20H2,2-5H3,(H,32,33)
InChIKeyZYCROLIIOUHOES-UHFFFAOYSA-N
MW571.78 g/mol
LogP6.75
Rot. Bonds10

About 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (PubChem CID 172601029) has the molecular formula C30H33N5O3SSi and a molecular weight of 571.78 g/mol. Its IUPAC name is 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

Molecular Properties

Compound Name5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
PubChem CID172601029
Molecular FormulaC30H33N5O3SSi
Molecular Weight571.78 g/mol
Exact Mass571.21
IUPAC Name5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESC=Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ccc2nn(COCC[Si](C)(C)C)cc12
InChIInChI=1S/C30H33N5O3SSi/c1-6-24-25(11-12-28-27(24)19-35(34-28)20-38-15-16-40(3,4)5)30-26-17-29(32-18-21(26)13-14-31-30)33-22-7-9-23(10-8-22)39(2,36)37/h6-14,17-19H,1,15-16,20H2,2-5H3,(H,32,33)
InChIKeyZYCROLIIOUHOES-UHFFFAOYSA-N
XLogP6.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The IUPAC name of 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (CID 172601029) is 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.
What is the SMILES notation for 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The canonical SMILES for 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is C=Cc1c(-c2nccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc23)ccc2nn(COCC[Si](C)(C)C)cc12.
What is the InChIKey of 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The InChIKey is ZYCROLIIOUHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3SSi/c1-6-24-25(11-12-28-27(24)19-35(34-28)20-38-15-16-40(3,4)5)30-26-17-29(32-18-21(26)13-14-31-30)33-22-7-9-23(10-8-22)39(2,36)37/h6-14,17-19H,1,15-16,20H2,2-5H3,(H,32,33).
What are the key properties of 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine has a molecular weight of 571.78 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethenyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172601029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).