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

C41H53BrN6O4Si2 — CID 159996264

IUPAC2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3c2c(Br)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3Si.C20H26BrN3OSi/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5;1-14-6-7-16(15(2)10-14)19-18-17(21)11-24(20(18)23-12-22-19)13-25-8-9-26(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26);6-7,10-12H,8-9,13H2,1-5H3
InChIKeyOHOSASYOMAPBGG-UHFFFAOYSA-N
MW829.99 g/mol
LogP10.52
Rot. Bonds13

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

2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 159996264) has the molecular formula C41H53BrN6O4Si2 and a molecular weight of 829.99 g/mol. Its IUPAC name is 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID159996264
Molecular FormulaC41H53BrN6O4Si2
Molecular Weight829.99 g/mol
Exact Mass828.29
IUPAC Name2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3c2c(Br)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3Si.C20H26BrN3OSi/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5;1-14-6-7-16(15(2)10-14)19-18-17(21)11-24(20(18)23-12-22-19)13-25-8-9-26(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26);6-7,10-12H,8-9,13H2,1-5H3
InChIKeyOHOSASYOMAPBGG-UHFFFAOYSA-N
XLogP10.52
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.99
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391844
4-(2,4-Dimethyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic Acid
CID 57749463
2-[4-[10-(2-Trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid
CID 66726980
Ethyl 4-(3-(2-cyanopyrimidin-4-yl)phenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630128
ethyl 4-(3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 131732644
4-(2,4-Dimethylphenyl)-7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 143538847
[3-Bromo-5-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-5-(3-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid;methane
CID 159503058
4-(2,4-Dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 159957461
2-(4-methylnaphthalen-1-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391823
4-[3-(3-Cyano-1,2,4-thiadiazol-5-yl)phenyl]-2-ethyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 173557922

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 159996264) is 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is Cc1ccc(-c2ncnc3c2c(Br)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1.
What is the InChIKey of 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is OHOSASYOMAPBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3Si.C20H26BrN3OSi/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5;1-14-6-7-16(15(2)10-14)19-18-17(21)11-24(20(18)23-12-22-19)13-25-8-9-26(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26);6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 829.99 g/mol, XLogP of 10.52, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(2,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(2,4-dimethylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159996264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).