4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C27H32N10OSi — CID 68771695

IUPAC4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCN(c5ncncc5C#N)C4)c3)ncnc21
InChIInChI=1S/C27H32N10OSi/c1-39(2,3)11-10-38-19-36-9-6-23-25(31-18-33-27(23)36)22-14-34-37(16-22)24(4-7-28)20-5-8-35(15-20)26-21(12-29)13-30-17-32-26/h6,9,13-14,16-18,20,24H,4-5,8,10-11,15,19H2,1-3H3/t20?,24-/m0/s1
InChIKeyFCXOYUDFNRIMGC-JWIMYKKASA-N
MW540.71 g/mol
LogP4.25
Rot. Bonds10

About 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 68771695) has the molecular formula C27H32N10OSi and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID68771695
Molecular FormulaC27H32N10OSi
Molecular Weight540.71 g/mol
Exact Mass540.25
IUPAC Name4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCN(c5ncncc5C#N)C4)c3)ncnc21
InChIInChI=1S/C27H32N10OSi/c1-39(2,3)11-10-38-19-36-9-6-23-25(31-18-33-27(23)36)22-14-34-37(16-22)24(4-7-28)20-5-8-35(15-20)26-21(12-29)13-30-17-32-26/h6,9,13-14,16-18,20,24H,4-5,8,10-11,15,19H2,1-3H3/t20?,24-/m0/s1
InChIKeyFCXOYUDFNRIMGC-JWIMYKKASA-N
XLogP4.25
TPSA134.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 68771695) is 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCN(c5ncncc5C#N)C4)c3)ncnc21.
What is the InChIKey of 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is FCXOYUDFNRIMGC-JWIMYKKASA-N. The full InChI is InChI=1S/C27H32N10OSi/c1-39(2,3)11-10-38-19-36-9-6-23-25(31-18-33-27(23)36)22-14-34-37(16-22)24(4-7-28)20-5-8-35(15-20)26-21(12-29)13-30-17-32-26/h6,9,13-14,16-18,20,24H,4-5,8,10-11,15,19H2,1-3H3/t20?,24-/m0/s1.
What are the key properties of 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 540.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68771695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).