2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride

C21H30Cl2N6OSi — CID 67391357

IUPAC2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CNC4)c3)ncnc21.Cl.Cl
InChIInChI=1S/C21H28N6OSi.2ClH/c1-29(2,3)11-10-28-16-26-8-5-18-19(24-15-25-20(18)26)17-4-9-27(12-17)21(6-7-22)13-23-14-21;;/h4-5,8-9,12,15,23H,6,10-11,13-14,16H2,1-3H3;2*1H
InChIKeyBVPZQQJOTXSJFB-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.27
Rot. Bonds8

About 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride

2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride (PubChem CID 67391357) has the molecular formula C21H30Cl2N6OSi and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride
PubChem CID67391357
Molecular FormulaC21H30Cl2N6OSi
Molecular Weight481.50 g/mol
Exact Mass480.16
IUPAC Name2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CNC4)c3)ncnc21.Cl.Cl
InChIInChI=1S/C21H28N6OSi.2ClH/c1-29(2,3)11-10-28-16-26-8-5-18-19(24-15-25-20(18)26)17-4-9-27(12-17)21(6-7-22)13-23-14-21;;/h4-5,8-9,12,15,23H,6,10-11,13-14,16H2,1-3H3;2*1H
InChIKeyBVPZQQJOTXSJFB-UHFFFAOYSA-N
XLogP4.27
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

2-[1-(cyclopropylmethylsulfonyl)-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 163210861
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142797344
2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium
CID 148505964
2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 157052135
2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67392038
2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
CID 161133145
2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58431399
2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
CID 154631836
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-3-carbonitrile
CID 140923797
4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 57477649
2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 174117854
5-methylsulfanyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanenitrile
CID 57477648

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride?
The IUPAC name of 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride (CID 67391357) is 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride.
What is the SMILES notation for 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride?
The canonical SMILES for 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CNC4)c3)ncnc21.Cl.Cl.
What is the InChIKey of 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride?
The InChIKey is BVPZQQJOTXSJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OSi.2ClH/c1-29(2,3)11-10-28-16-26-8-5-18-19(24-15-25-20(18)26)17-4-9-27(12-17)21(6-7-22)13-23-14-21;;/h4-5,8-9,12,15,23H,6,10-11,13-14,16H2,1-3H3;2*1H.
What are the key properties of 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride?
2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride has a molecular weight of 481.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;dihydrochloride is sourced from PubChem (CID 67391357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).