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

C42H57BrN6O2S2Si2 — CID 159238810

IUPAC2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(Br)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(-c2ccc(C)cc2C)c2ccn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H28BrN3OSSi.C21H29N3OSSi/c1-14-7-8-16(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;1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3/h7-8,11-12H,9-10,13H2,1-6H3;7-10,13H,11-12,14H2,1-6H3
InChIKeyKTUQYQXWFIFLTH-UHFFFAOYSA-N
MW878.17 g/mol
LogP12.26
Rot. Bonds14

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

2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 159238810) has the molecular formula C42H57BrN6O2S2Si2 and a molecular weight of 878.17 g/mol. Its IUPAC name is 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID159238810
Molecular FormulaC42H57BrN6O2S2Si2
Molecular Weight878.17 g/mol
Exact Mass876.27
IUPAC Name2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(Br)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(-c2ccc(C)cc2C)c2ccn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H28BrN3OSSi.C21H29N3OSSi/c1-14-7-8-16(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;1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3/h7-8,11-12H,9-10,13H2,1-6H3;7-10,13H,11-12,14H2,1-6H3
InChIKeyKTUQYQXWFIFLTH-UHFFFAOYSA-N
XLogP12.26
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.17
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-5-trifluoromethyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749451
4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 161326696
2-[[5-Bromo-6-[2-(3,5-difluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 172797509
4-(2,4-Dimethyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749446
5-Bromo-4-(2,4-dimethyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749457
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749470
4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749475
5-Bromo-4-(2,4-dimethyl-phenyl)-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749484
4-(2,4-dimethyl-phenyl)-5-methyl-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57749486
2-[[4-bromo-2-(3H-isoindol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 58395902
4-[5-Bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 58395944
4-[2-(3H-isoindol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
CID 58395951

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;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 159238810) is 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is CSc1nc(-c2ccc(C)cc2C)c2c(Br)cn(COCC[Si](C)(C)C)c2n1.CSc1nc(-c2ccc(C)cc2C)c2ccn(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;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KTUQYQXWFIFLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3OSSi.C21H29N3OSSi/c1-14-7-8-16(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;1-15-7-8-17(16(2)13-15)19-18-9-10-24(14-25-11-12-27(4,5)6)20(18)23-21(22-19)26-3/h7-8,11-12H,9-10,13H2,1-6H3;7-10,13H,11-12,14H2,1-6H3.
What are the key properties of 2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 878.17 g/mol, XLogP of 12.26, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 159238810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).