ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

C24H29FN4O4Si — CID 118705188

IUPACethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1ccc(F)c(-c2ncnc3c2c(C(=O)OCC)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C24H29FN4O4Si/c1-6-20(30)28-16-8-9-19(25)17(12-16)22-21-18(24(31)33-7-2)13-29(23(21)27-14-26-22)15-32-10-11-34(3,4)5/h6,8-9,12-14H,1,7,10-11,15H2,2-5H3,(H,28,30)
InChIKeyTVLFQWUADWIWQC-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.85
Rot. Bonds10

About ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118705188) has the molecular formula C24H29FN4O4Si and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID118705188
Molecular FormulaC24H29FN4O4Si
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Nameethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1ccc(F)c(-c2ncnc3c2c(C(=O)OCC)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C24H29FN4O4Si/c1-6-20(30)28-16-8-9-19(25)17(12-16)22-21-18(24(31)33-7-2)13-29(23(21)27-14-26-22)15-32-10-11-34(3,4)5/h6,8-9,12-14H,1,7,10-11,15H2,2-5H3,(H,28,30)
InChIKeyTVLFQWUADWIWQC-UHFFFAOYSA-N
XLogP4.85
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 118705188) is ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)Nc1ccc(F)c(-c2ncnc3c2c(C(=O)OCC)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is TVLFQWUADWIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4Si/c1-6-20(30)28-16-8-9-19(25)17(12-16)22-21-18(24(31)33-7-2)13-29(23(21)27-14-26-22)15-32-10-11-34(3,4)5/h6,8-9,12-14H,1,7,10-11,15H2,2-5H3,(H,28,30).
What are the key properties of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118705188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).