5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid

C26H30N8O3Si — CID 71143656

About 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid

5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 71143656) has the molecular formula C26H30N8O3Si and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 71143656
• Molecular Formula: C26H30N8O3Si
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.22
• IUPAC Name: 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5ccc(C(=O)O)nc5)C4)c3)ncnc21
• InChI: InChI=1S/C26H30N8O3Si/c1-38(2,3)11-10-37-18-32-9-6-21-23(29-17-30-24(21)32)19-12-31-34(14-19)26(7-8-27)15-33(16-26)20-4-5-22(25(35)36)28-13-20/h4-6,9,12-14,17H,7,10-11,15-16,18H2,1-3H3,(H,35,36)
• InChIKey: ACAQATSGDNHPCQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 134.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
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 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid (CID 71143656) is 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(c5ccc(C(=O)O)nc5)C4)c3)ncnc21.

What is the InChIKey of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is ACAQATSGDNHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3Si/c1-38(2,3)11-10-37-18-32-9-6-21-23(29-17-30-24(21)32)19-12-31-34(14-19)26(7-8-27)15-33(16-26)20-4-5-22(25(35)36)28-13-20/h4-6,9,12-14,17H,7,10-11,15-16,18H2,1-3H3,(H,35,36).

What are the key properties of 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid?

5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71143656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).