ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate

C28H41N7O3Si — CID 141450609

IUPACethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C28H41N7O3Si/c1-5-38-25(36)11-14-30-27-23(18-35(33-27)24(10-13-29)21-8-6-7-9-21)26-22-12-15-34(28(22)32-19-31-26)20-37-16-17-39(2,3)4/h12,15,18-19,21,24H,5-11,14,16-17,20H2,1-4H3,(H,30,33)
InChIKeyBFFPIAXYEPCQNW-UHFFFAOYSA-N
MW551.77 g/mol
LogP5.62
Rot. Bonds14

About ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate

ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate (PubChem CID 141450609) has the molecular formula C28H41N7O3Si and a molecular weight of 551.77 g/mol. Its IUPAC name is ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate
PubChem CID141450609
Molecular FormulaC28H41N7O3Si
Molecular Weight551.77 g/mol
Exact Mass551.30
IUPAC Nameethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C28H41N7O3Si/c1-5-38-25(36)11-14-30-27-23(18-35(33-27)24(10-13-29)21-8-6-7-9-21)26-22-12-15-34(28(22)32-19-31-26)20-37-16-17-39(2,3)4/h12,15,18-19,21,24H,5-11,14,16-17,20H2,1-4H3,(H,30,33)
InChIKeyBFFPIAXYEPCQNW-UHFFFAOYSA-N
XLogP5.62
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate (CID 141450609) is ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate is CCOC(=O)CCNc1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate?
The InChIKey is BFFPIAXYEPCQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3Si/c1-5-38-25(36)11-14-30-27-23(18-35(33-27)24(10-13-29)21-8-6-7-9-21)26-22-12-15-34(28(22)32-19-31-26)20-37-16-17-39(2,3)4/h12,15,18-19,21,24H,5-11,14,16-17,20H2,1-4H3,(H,30,33).
What are the key properties of ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate?
ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate has a molecular weight of 551.77 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-cyano-1-cyclopentylethyl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-3-yl]amino]propanoate is sourced from PubChem (CID 141450609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).