3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C20H23ClN4OSi — CID 86706946

IUPAC3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c2c(Cl)ncnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H23ClN4OSi/c1-14-17(16-7-5-6-15(10-16)11-22)18-19(21)23-12-24-20(18)25(14)13-26-8-9-27(2,3)4/h5-7,10,12H,8-9,13H2,1-4H3
InChIKeyORFVTYVOAVAUBV-UHFFFAOYSA-N
MW398.97 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 86706946) has the molecular formula C20H23ClN4OSi and a molecular weight of 398.97 g/mol. Its IUPAC name is 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID86706946
Molecular FormulaC20H23ClN4OSi
Molecular Weight398.97 g/mol
Exact Mass398.13
IUPAC Name3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c2c(Cl)ncnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H23ClN4OSi/c1-14-17(16-7-5-6-15(10-16)11-22)18-19(21)23-12-24-20(18)25(14)13-26-8-9-27(2,3)4/h5-7,10,12H,8-9,13H2,1-4H3
InChIKeyORFVTYVOAVAUBV-UHFFFAOYSA-N
XLogP5.24
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 86706946) is 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is Cc1c(-c2cccc(C#N)c2)c2c(Cl)ncnc2n1COCC[Si](C)(C)C.
What is the InChIKey of 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is ORFVTYVOAVAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OSi/c1-14-17(16-7-5-6-15(10-16)11-22)18-19(21)23-12-24-20(18)25(14)13-26-8-9-27(2,3)4/h5-7,10,12H,8-9,13H2,1-4H3.
What are the key properties of 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 398.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 86706946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).