2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide

C29H31N7O2SSi — CID 66791263

About 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide

2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 66791263) has the molecular formula C29H31N7O2SSi and a molecular weight of 569.77 g/mol. Its IUPAC name is 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide
• PubChem CID: 66791263
• Molecular Formula: C29H31N7O2SSi
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide
• SMILES: C[Si](C)(C)CCOCn1ncc2cc(-c3cn(CC(N)=O)c4cnc(N)nc34)cc(-c3cc4ccccc4s3)c21
• InChI: InChI=1S/C29H31N7O2SSi/c1-40(2,3)9-8-38-17-36-28-20(13-33-36)10-19(11-21(28)25-12-18-6-4-5-7-24(18)39-25)22-15-35(16-26(30)37)23-14-32-29(31)34-27(22)23/h4-7,10-15H,8-9,16-17H2,1-3H3,(H2,30,37)(H2,31,32,34)
• InChIKey: WBLDLTCMYLXVSX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The IUPAC name of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 66791263) is 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

What is the SMILES notation for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The canonical SMILES for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide is C[Si](C)(C)CCOCn1ncc2cc(-c3cn(CC(N)=O)c4cnc(N)nc34)cc(-c3cc4ccccc4s3)c21.

What is the InChIKey of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

The InChIKey is WBLDLTCMYLXVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2SSi/c1-40(2,3)9-8-38-17-36-28-20(13-33-36)10-19(11-21(28)25-12-18-6-4-5-7-24(18)39-25)22-15-35(16-26(30)37)23-14-32-29(31)34-27(22)23/h4-7,10-15H,8-9,16-17H2,1-3H3,(H2,30,37)(H2,31,32,34).

What are the key properties of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide?

2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 569.77 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 66791263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).