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

C42H55N7O5Si2 — CID 159957461

IUPAC4-(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
SMILESCc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(N)=O)cn3COCC[Si](C)(C)C)c(C)c1
InChIInChI=1S/C21H28N4O2Si.C21H27N3O3Si/c1-14-6-7-16(15(2)10-14)19-18-17(20(22)26)11-25(21(18)24-12-23-19)13-27-8-9-28(3,4)5;1-14-6-7-16(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/h6-7,10-12H,8-9,13H2,1-5H3,(H2,22,26);6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
InChIKeyOCWXNPMFTWASJV-UHFFFAOYSA-N
MW794.12 g/mol
LogP8.85
Rot. Bonds14

About 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

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 (PubChem CID 159957461) has the molecular formula C42H55N7O5Si2 and a molecular weight of 794.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159957461
Molecular FormulaC42H55N7O5Si2
Molecular Weight794.12 g/mol
Exact Mass793.38
IUPAC Name4-(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
SMILESCc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(N)=O)cn3COCC[Si](C)(C)C)c(C)c1
InChIInChI=1S/C21H28N4O2Si.C21H27N3O3Si/c1-14-6-7-16(15(2)10-14)19-18-17(20(22)26)11-25(21(18)24-12-23-19)13-27-8-9-28(3,4)5;1-14-6-7-16(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/h6-7,10-12H,8-9,13H2,1-5H3,(H2,22,26);6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
InChIKeyOCWXNPMFTWASJV-UHFFFAOYSA-N
XLogP8.85
TPSA160.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.12
LogP ≤ 58.85
H-Bond Donors ≤ 52
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 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 with MolForge

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Related Compounds

ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123241122
2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391720
2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391747
4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391778
2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391799
2-[2-methyl-3-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391820
2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391853
2-(3,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391868
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391938
2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391951
2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165391954
2-[4-methyl-2-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165392003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCC[Si](C)(C)C)c(C)c1.Cc1ccc(-c2ncnc3c2c(C(N)=O)cn3COCC[Si](C)(C)C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is OCWXNPMFTWASJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2Si.C21H27N3O3Si/c1-14-6-7-16(15(2)10-14)19-18-17(20(22)26)11-25(21(18)24-12-23-19)13-27-8-9-28(3,4)5;1-14-6-7-16(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/h6-7,10-12H,8-9,13H2,1-5H3,(H2,22,26);6-7,10-12H,8-9,13H2,1-5H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 794.12 g/mol, XLogP of 8.85, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).