3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C29H31N7OSSi — CID 57477895

About 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 57477895) has the molecular formula C29H31N7OSSi and a molecular weight of 553.77 g/mol. Its IUPAC name is 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 57477895
• Molecular Formula: C29H31N7OSSi
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.21
• IUPAC Name: 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)c4cncc(Sc5ccccc5)c4)c3)ncnc21
• InChI: InChI=1S/C29H31N7OSSi/c1-39(2,3)14-13-37-21-35-12-10-26-28(32-20-33-29(26)35)23-17-34-36(19-23)27(9-11-30)22-15-25(18-31-16-22)38-24-7-5-4-6-8-24/h4-8,10,12,15-20,27H,9,13-14,21H2,1-3H3
• InChIKey: FXWFUVMBDHTNMC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 94.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 57477895) is 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)c4cncc(Sc5ccccc5)c4)c3)ncnc21.

What is the InChIKey of 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is FXWFUVMBDHTNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OSSi/c1-39(2,3)14-13-37-21-35-12-10-26-28(32-20-33-29(26)35)23-17-34-36(19-23)27(9-11-30)22-15-25(18-31-16-22)38-24-7-5-4-6-8-24/h4-8,10,12,15-20,27H,9,13-14,21H2,1-3H3.

What are the key properties of 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 553.77 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-phenylsulfanyl-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 57477895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).