ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate

C22H34N4O3Si — CID 142408656

IUPACethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)CC12CC2
InChIInChI=1S/C22H34N4O3Si/c1-5-29-21(27)18-7-11-25(14-22(18)8-9-22)19-17-6-10-26(20(17)24-15-23-19)16-28-12-13-30(2,3)4/h6,10,15,18H,5,7-9,11-14,16H2,1-4H3
InChIKeyGQILYKCYCZFONW-UHFFFAOYSA-N
MW430.63 g/mol
LogP3.91
Rot. Bonds8

About ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate

ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate (PubChem CID 142408656) has the molecular formula C22H34N4O3Si and a molecular weight of 430.63 g/mol. Its IUPAC name is ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate
PubChem CID142408656
Molecular FormulaC22H34N4O3Si
Molecular Weight430.63 g/mol
Exact Mass430.24
IUPAC Nameethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)CC12CC2
InChIInChI=1S/C22H34N4O3Si/c1-5-29-21(27)18-7-11-25(14-22(18)8-9-22)19-17-6-10-26(20(17)24-15-23-19)16-28-12-13-30(2,3)4/h6,10,15,18H,5,7-9,11-14,16H2,1-4H3
InChIKeyGQILYKCYCZFONW-UHFFFAOYSA-N
XLogP3.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The IUPAC name of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate (CID 142408656) is ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate.
What is the SMILES notation for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The canonical SMILES for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)CC12CC2.
What is the InChIKey of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate?
The InChIKey is GQILYKCYCZFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3Si/c1-5-29-21(27)18-7-11-25(14-22(18)8-9-22)19-17-6-10-26(20(17)24-15-23-19)16-28-12-13-30(2,3)4/h6,10,15,18H,5,7-9,11-14,16H2,1-4H3.
What are the key properties of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate?
ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate has a molecular weight of 430.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylate is sourced from PubChem (CID 142408656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).