2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C43H56BrN7O2S2Si2 — CID 158340701

About 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 158340701) has the molecular formula C43H56BrN7O2S2Si2 and a molecular weight of 903.18 g/mol. Its IUPAC name is 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 158340701
• Molecular Formula: C43H56BrN7O2S2Si2
• Molecular Weight: 903.18 g/mol
• Exact Mass: 901.27
• IUPAC Name: 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CSc1nc(-c2ccc(C)cc2C)c2c(Br)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(-c2ccc(C)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C22H28N4OSSi.C21H28BrN3OSSi/c1-15-7-8-18(16(2)11-15)20-19-17(12-23)13-26(14-27-9-10-29(4,5)6)21(19)25-22(24-20)28-3;1-14-7-8-16(15(2)11-14)19-18-17(22)12-25(13-26-9-10-28(4,5)6)20(18)24-21(23-19)27-3/h7-8,11,13H,9-10,14H2,1-6H3;7-8,11-12H,9-10,13H2,1-6H3
• InChIKey: GRCYLOALNOJMJS-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 103.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 158340701) is 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2C)c2c(Br)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(-c2ccc(C)cc2C)c2c(C#N)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is GRCYLOALNOJMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OSSi.C21H28BrN3OSSi/c1-15-7-8-18(16(2)11-15)20-19-17(12-23)13-26(14-27-9-10-29(4,5)6)21(19)25-22(24-20)28-3;1-14-7-8-16(15(2)11-14)19-18-17(22)12-25(13-26-9-10-28(4,5)6)20(18)24-21(23-19)27-3/h7-8,11,13H,9-10,14H2,1-6H3;7-8,11-12H,9-10,13H2,1-6H3.

What are the key properties of 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 903.18 g/mol, XLogP of 12.13, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158340701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).