2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride

C19H27ClN6OSi — CID 161133145

IUPAC2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
SMILESCCC(C#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.Cl
InChIInChI=1S/C19H26N6OSi.ClH/c1-5-16(10-20)25-12-15(11-23-25)18-17-6-7-24(19(17)22-13-21-18)14-26-8-9-27(2,3)4;/h6-7,11-13,16H,5,8-9,14H2,1-4H3;1H
InChIKeyUMLOFKKMZPJYKF-UHFFFAOYSA-N
MW419.01 g/mol
LogP4.50
Rot. Bonds8

About 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride

2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride (PubChem CID 161133145) has the molecular formula C19H27ClN6OSi and a molecular weight of 419.01 g/mol. Its IUPAC name is 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
PubChem CID161133145
Molecular FormulaC19H27ClN6OSi
Molecular Weight419.01 g/mol
Exact Mass418.17
IUPAC Name2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
SMILESCCC(C#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.Cl
InChIInChI=1S/C19H26N6OSi.ClH/c1-5-16(10-20)25-12-15(11-23-25)18-17-6-7-24(19(17)22-13-21-18)14-26-8-9-27(2,3)4;/h6-7,11-13,16H,5,8-9,14H2,1-4H3;1H
InChIKeyUMLOFKKMZPJYKF-UHFFFAOYSA-N
XLogP4.50
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 57477649
ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
CID 58180959
5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
CID 57477648
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142797344
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 67957320
tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate
CID 58181012
2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride
CID 67391357
(2R)-2-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-thiazol-2-yl]pentanenitrile
CID 57477631
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-3-carbonitrile
CID 140923797
2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
CID 68775135
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 158300617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The IUPAC name of 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride (CID 161133145) is 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride.
What is the SMILES notation for 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The canonical SMILES for 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride is CCC(C#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.Cl.
What is the InChIKey of 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The InChIKey is UMLOFKKMZPJYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OSi.ClH/c1-5-16(10-20)25-12-15(11-23-25)18-17-6-7-24(19(17)22-13-21-18)14-26-8-9-27(2,3)4;/h6-7,11-13,16H,5,8-9,14H2,1-4H3;1H.
What are the key properties of 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride has a molecular weight of 419.01 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 161133145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).