4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid

C23H34FN7O3Si — CID 67054893

About 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid

4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid (PubChem CID 67054893) has the molecular formula C23H34FN7O3Si and a molecular weight of 503.66 g/mol. Its IUPAC name is 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 67054893
• Molecular Formula: C23H34FN7O3Si
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(CC(CF)N4CCN(C(=O)O)CC4)c3)ncnc21
• InChI: InChI=1S/C23H34FN7O3Si/c1-35(2,3)11-10-34-17-30-5-4-20-21(25-16-26-22(20)30)18-13-27-31(14-18)15-19(12-24)28-6-8-29(9-7-28)23(32)33/h4-5,13-14,16,19H,6-12,15,17H2,1-3H3,(H,32,33)
• InChIKey: BUXQIVSRFLIWEZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 101.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid (CID 67054893) is 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(CC(CF)N4CCN(C(=O)O)CC4)c3)ncnc21.

What is the InChIKey of 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid?

The InChIKey is BUXQIVSRFLIWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O3Si/c1-35(2,3)11-10-34-17-30-5-4-20-21(25-16-26-22(20)30)18-13-27-31(14-18)15-19(12-24)28-6-8-29(9-7-28)23(32)33/h4-5,13-14,16,19H,6-12,15,17H2,1-3H3,(H,32,33).

What are the key properties of 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid?

4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid has a molecular weight of 503.66 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67054893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).