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

C28H32IN9OSi — CID 68775135

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

2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile (PubChem CID 68775135) has the molecular formula C28H32IN9OSi and a molecular weight of 665.62 g/mol. Its IUPAC name is 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
• PubChem CID: 68775135
• Molecular Formula: C28H32IN9OSi
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.15
• IUPAC Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5nccc(I)c5C#N)C4)c3)ncnc21
• InChI: InChI=1S/C28H32IN9OSi/c1-40(2,3)13-12-39-19-37-11-7-22-26(33-18-34-27(22)37)21-15-35-38(17-21)25(4-8-30)20-6-10-36(16-20)28-23(14-31)24(29)5-9-32-28/h5,7,9,11,15,17-18,20,25H,4,6,10,12-13,16,19H2,1-3H3/t20-,25-/m0/s1
• InChIKey: HLVNCJYNUOKRKO-CPJSRVTESA-N
• XLogP: 5.46
• 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	665.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile (CID 68775135) is 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile.

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

The canonical SMILES for 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5nccc(I)c5C#N)C4)c3)ncnc21.

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

The InChIKey is HLVNCJYNUOKRKO-CPJSRVTESA-N. The full InChI is InChI=1S/C28H32IN9OSi/c1-40(2,3)13-12-39-19-37-11-7-22-26(33-18-34-27(22)37)21-15-35-38(17-21)25(4-8-30)20-6-10-36(16-20)28-23(14-31)24(29)5-9-32-28/h5,7,9,11,15,17-18,20,25H,4,6,10,12-13,16,19H2,1-3H3/t20-,25-/m0/s1.

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

2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile has a molecular weight of 665.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile is sourced from PubChem (CID 68775135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).