2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile

C30H36N8OSSi — CID 66820913

About 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile

2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile (PubChem CID 66820913) has the molecular formula C30H36N8OSSi and a molecular weight of 584.83 g/mol. Its IUPAC name is 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
• PubChem CID: 66820913
• Molecular Formula: C30H36N8OSSi
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.25
• IUPAC Name: 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
• SMILES: CSc1cccc(N2CCC(C(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N
• InChI: InChI=1S/C30H36N8OSSi/c1-40-28-7-5-6-27(25(28)16-32)36-12-9-22(18-36)26(8-11-31)38-19-23(17-35-38)29-24-10-13-37(30(24)34-20-33-29)21-39-14-15-41(2,3)4/h5-7,10,13,17,19-20,22,26H,8-9,12,14-15,18,21H2,1-4H3
• InChIKey: MOAMDAJLGVIGSP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 108.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	6.18
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?

The IUPAC name of 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile (CID 66820913) is 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile.

What is the SMILES notation for 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?

The canonical SMILES for 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile is CSc1cccc(N2CCC(C(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N.

What is the InChIKey of 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?

The InChIKey is MOAMDAJLGVIGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8OSSi/c1-40-28-7-5-6-27(25(28)16-32)36-12-9-22(18-36)26(8-11-31)38-19-23(17-35-38)29-24-10-13-37(30(24)34-20-33-29)21-39-14-15-41(2,3)4/h5-7,10,13,17,19-20,22,26H,8-9,12,14-15,18,21H2,1-4H3.

What are the key properties of 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?

2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile has a molecular weight of 584.83 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 66820913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).