4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide

C35H44N6O6Si — CID 86726455

About 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide

4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 86726455) has the molecular formula C35H44N6O6Si and a molecular weight of 672.86 g/mol. Its IUPAC name is 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
• PubChem CID: 86726455
• Molecular Formula: C35H44N6O6Si
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.31
• IUPAC Name: 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
• SMILES: CNC(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CCC4)c23)cc1
• InChI: InChI=1S/C35H44N6O6Si/c1-36-32(42)23-11-9-22(10-12-23)27-18-41(21-45-15-16-48(3,4)5)31-30(27)34(47-26-7-6-8-26)40-35(39-31)38-28-14-13-24(17-29(28)44-2)33(43)37-25-19-46-20-25/h9-14,17-18,25-26H,6-8,15-16,19-21H2,1-5H3,(H,36,42)(H,37,43)(H,38,39,40)
• InChIKey: MSRKVNSQQNMMOI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 137.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The IUPAC name of 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (CID 86726455) is 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is CNC(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CCC4)c23)cc1.

What is the InChIKey of 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The InChIKey is MSRKVNSQQNMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O6Si/c1-36-32(42)23-11-9-22(10-12-23)27-18-41(21-45-15-16-48(3,4)5)31-30(27)34(47-26-7-6-8-26)40-35(39-31)38-28-14-13-24(17-29(28)44-2)33(43)37-25-19-46-20-25/h9-14,17-18,25-26H,6-8,15-16,19-21H2,1-5H3,(H,36,42)(H,37,43)(H,38,39,40).

What are the key properties of 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide has a molecular weight of 672.86 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclobutyloxy-5-[4-(methylcarbamoyl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 86726455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).