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

C19H21ClN4OSi — CID 86706951

IUPAC3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C#N)c2)c2c(Cl)ncnc21
InChIInChI=1S/C19H21ClN4OSi/c1-26(2,3)8-7-25-13-24-11-16(15-6-4-5-14(9-15)10-21)17-18(20)22-12-23-19(17)24/h4-6,9,11-12H,7-8,13H2,1-3H3
InChIKeyNNOQAGZHQSZVEV-UHFFFAOYSA-N
MW384.94 g/mol
LogP4.94
Rot. Bonds6

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

3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 86706951) has the molecular formula C19H21ClN4OSi and a molecular weight of 384.94 g/mol. Its IUPAC name is 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID86706951
Molecular FormulaC19H21ClN4OSi
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C#N)c2)c2c(Cl)ncnc21
InChIInChI=1S/C19H21ClN4OSi/c1-26(2,3)8-7-25-13-24-11-16(15-6-4-5-14(9-15)10-21)17-18(20)22-12-23-19(17)24/h4-6,9,11-12H,7-8,13H2,1-3H3
InChIKeyNNOQAGZHQSZVEV-UHFFFAOYSA-N
XLogP4.94
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.94
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-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 86706951) is 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is C[Si](C)(C)CCOCn1cc(-c2cccc(C#N)c2)c2c(Cl)ncnc21.
What is the InChIKey of 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is NNOQAGZHQSZVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OSi/c1-26(2,3)8-7-25-13-24-11-16(15-6-4-5-14(9-15)10-21)17-18(20)22-12-23-19(17)24/h4-6,9,11-12H,7-8,13H2,1-3H3.
What are the key properties of 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 384.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 86706951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).