4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide

C24H31ClN4O3Si — CID 86726454

About 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide

4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide (PubChem CID 86726454) has the molecular formula C24H31ClN4O3Si and a molecular weight of 487.08 g/mol. Its IUPAC name is 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide
• PubChem CID: 86726454
• Molecular Formula: C24H31ClN4O3Si
• Molecular Weight: 487.08 g/mol
• Exact Mass: 486.19
• IUPAC Name: 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nc(Cl)nc(OC4CCC4)c23)cc1
• InChI: InChI=1S/C24H31ClN4O3Si/c1-26-22(30)17-10-8-16(9-11-17)19-14-29(15-31-12-13-33(2,3)4)21-20(19)23(28-24(25)27-21)32-18-6-5-7-18/h8-11,14,18H,5-7,12-13,15H2,1-4H3,(H,26,30)
• InChIKey: SXGBVUDJPWZRLR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.08
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide?

The IUPAC name of 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide (CID 86726454) is 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide?

The canonical SMILES for 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nc(Cl)nc(OC4CCC4)c23)cc1.

What is the InChIKey of 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide?

The InChIKey is SXGBVUDJPWZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3Si/c1-26-22(30)17-10-8-16(9-11-17)19-14-29(15-31-12-13-33(2,3)4)21-20(19)23(28-24(25)27-21)32-18-6-5-7-18/h8-11,14,18H,5-7,12-13,15H2,1-4H3,(H,26,30).

What are the key properties of 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide?

4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide has a molecular weight of 487.08 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-cyclobutyloxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 86726454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).