pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C28H35N9OSi — CID 158300617

IUPACpyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCNC4)c3)ncnc21.N#Cc1ccncc1
InChIInChI=1S/C22H31N7OSi.C6H4N2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;7-5-6-1-3-8-4-2-6/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;1-4H
InChIKeyGMLLSSPFYFRXOW-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.62
Rot. Bonds9

About pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 158300617) has the molecular formula C28H35N9OSi and a molecular weight of 541.74 g/mol. Its IUPAC name is pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Namepyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID158300617
Molecular FormulaC28H35N9OSi
Molecular Weight541.74 g/mol
Exact Mass541.27
IUPAC Namepyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCNC4)c3)ncnc21.N#Cc1ccncc1
InChIInChI=1S/C22H31N7OSi.C6H4N2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;7-5-6-1-3-8-4-2-6/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;1-4H
InChIKeyGMLLSSPFYFRXOW-UHFFFAOYSA-N
XLogP4.62
TPSA130.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.62
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 pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 158300617) is pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCNC4)c3)ncnc21.N#Cc1ccncc1.
What is the InChIKey of pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is GMLLSSPFYFRXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OSi.C6H4N2/c1-31(2,3)11-10-30-16-28-9-6-19-21(25-15-26-22(19)28)18-13-27-29(14-18)20(4-7-23)17-5-8-24-12-17;7-5-6-1-3-8-4-2-6/h6,9,13-15,17,20,24H,4-5,8,10-12,16H2,1-3H3;1-4H.
What are the key properties of pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 541.74 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158300617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).