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

C28H32ClN9OSi — CID 91585723

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

2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 91585723) has the molecular formula C28H32ClN9OSi and a molecular weight of 574.17 g/mol. Its IUPAC name is 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 91585723
• Molecular Formula: C28H32ClN9OSi
• Molecular Weight: 574.17 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCN(c5ccnc(Cl)c5C#N)C4)c3)ncnc21
• InChI: InChI=1S/C28H32ClN9OSi/c1-40(2,3)13-12-39-19-37-11-7-22-26(33-18-34-28(22)37)21-15-35-38(17-21)24(4-8-30)20-6-10-36(16-20)25-5-9-32-27(29)23(25)14-31/h5,7,9,11,15,17-18,20,24H,4,6,10,12-13,16,19H2,1-3H3/t20?,24-/m0/s1
• InChIKey: NBJIVOSKSLOMSC-JWIMYKKASA-N
• XLogP: 5.51
• TPSA: 121.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.17
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 91585723) is 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCN(c5ccnc(Cl)c5C#N)C4)c3)ncnc21.

What is the InChIKey of 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NBJIVOSKSLOMSC-JWIMYKKASA-N. The full InChI is InChI=1S/C28H32ClN9OSi/c1-40(2,3)13-12-39-19-37-11-7-22-26(33-18-34-28(22)37)21-15-35-38(17-21)24(4-8-30)20-6-10-36(16-20)25-5-9-32-27(29)23(25)14-31/h5,7,9,11,15,17-18,20,24H,4,6,10,12-13,16,19H2,1-3H3/t20?,24-/m0/s1.

What are the key properties of 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?

2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-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 2-chloro-4-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 91585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).