ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

C23H26BrN5O3SSi — CID 131732644

IUPACethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(-c3cccc(-c4nc(Br)ns4)c3)c12
InChIInChI=1S/C23H26BrN5O3SSi/c1-5-32-22(30)17-12-29(14-31-9-10-34(2,3)4)20-18(17)19(25-13-26-20)15-7-6-8-16(11-15)21-27-23(24)28-33-21/h6-8,11-13H,5,9-10,14H2,1-4H3
InChIKeyKEIRCMHRVKVZND-UHFFFAOYSA-N
MW560.55 g/mol
LogP5.87
Rot. Bonds9

About ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 131732644) has the molecular formula C23H26BrN5O3SSi and a molecular weight of 560.55 g/mol. Its IUPAC name is ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID131732644
Molecular FormulaC23H26BrN5O3SSi
Molecular Weight560.55 g/mol
Exact Mass559.07
IUPAC Nameethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(-c3cccc(-c4nc(Br)ns4)c3)c12
InChIInChI=1S/C23H26BrN5O3SSi/c1-5-32-22(30)17-12-29(14-31-9-10-34(2,3)4)20-18(17)19(25-13-26-20)15-7-6-8-16(11-15)21-27-23(24)28-33-21/h6-8,11-13H,5,9-10,14H2,1-4H3
InChIKeyKEIRCMHRVKVZND-UHFFFAOYSA-N
XLogP5.87
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 131732644) is ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(-c3cccc(-c4nc(Br)ns4)c3)c12.
What is the InChIKey of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KEIRCMHRVKVZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3SSi/c1-5-32-22(30)17-12-29(14-31-9-10-34(2,3)4)20-18(17)19(25-13-26-20)15-7-6-8-16(11-15)21-27-23(24)28-33-21/h6-8,11-13H,5,9-10,14H2,1-4H3.
What are the key properties of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 560.55 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 131732644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).