4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C35H44ClFN8O2S2Si2 — CID 157280960

About 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 157280960) has the molecular formula C35H44ClFN8O2S2Si2 and a molecular weight of 783.55 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 157280960
• Molecular Formula: C35H44ClFN8O2S2Si2
• Molecular Weight: 783.55 g/mol
• Exact Mass: 782.22
• IUPAC Name: 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C21H25FN4OSSi.C14H19ClN4OSSi/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-27-8-9-29(3,4)5)20(18)25-21(24-19)28-2;1-21-14-17-12(15)11-10(7-16)8-19(13(11)18-14)9-20-5-6-22(2,3)4/h6-7,10,12H,8-9,13H2,1-5H3;8H,5-6,9H2,1-4H3
• InChIKey: AZQVEFMZCRPAGL-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 127.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.55
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 157280960) is 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(Cl)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is AZQVEFMZCRPAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OSSi.C14H19ClN4OSSi/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-27-8-9-29(3,4)5)20(18)25-21(24-19)28-2;1-21-14-17-12(15)11-10(7-16)8-19(13(11)18-14)9-20-5-6-22(2,3)4/h6-7,10,12H,8-9,13H2,1-5H3;8H,5-6,9H2,1-4H3.

What are the key properties of 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 783.55 g/mol, XLogP of 9.44, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157280960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).