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

C28H32ClN9OSi — CID 66820949

IUPAC3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21
InChIInChI=1S/C28H32ClN9OSi/c1-40(2,3)13-12-39-19-37-11-7-23-26(33-18-34-27(23)37)22-15-35-38(17-22)24(4-8-30)21-6-10-36(16-21)28-25(29)20(14-31)5-9-32-28/h5,7,9,11,15,17-18,21,24H,4,6,10,12-13,16,19H2,1-3H3
InChIKeyIEYYUGLTTCYCGV-UHFFFAOYSA-N
MW574.17 g/mol
LogP5.51
Rot. Bonds10

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

3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (PubChem CID 66820949) has the molecular formula C28H32ClN9OSi and a molecular weight of 574.17 g/mol. Its IUPAC name is 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
PubChem CID66820949
Molecular FormulaC28H32ClN9OSi
Molecular Weight574.17 g/mol
Exact Mass573.22
IUPAC Name3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21
InChIInChI=1S/C28H32ClN9OSi/c1-40(2,3)13-12-39-19-37-11-7-23-26(33-18-34-27(23)37)22-15-35-38(17-22)24(4-8-30)21-6-10-36(16-21)28-25(29)20(14-31)5-9-32-28/h5,7,9,11,15,17-18,21,24H,4,6,10,12-13,16,19H2,1-3H3
InChIKeyIEYYUGLTTCYCGV-UHFFFAOYSA-N
XLogP5.51
TPSA121.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 55.51
H-Bond Donors ≤ 50
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 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (CID 66820949) is 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21.
What is the InChIKey of 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is IEYYUGLTTCYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN9OSi/c1-40(2,3)13-12-39-19-37-11-7-23-26(33-18-34-27(23)37)22-15-35-38(17-22)24(4-8-30)21-6-10-36(16-21)28-25(29)20(14-31)5-9-32-28/h5,7,9,11,15,17-18,21,24H,4,6,10,12-13,16,19H2,1-3H3.
What are the key properties of 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 574.17 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 66820949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).