1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C19H32N6O2Si — CID 67385496

About 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385496) has the molecular formula C19H32N6O2Si and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 67385496
• Molecular Formula: C19H32N6O2Si
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.24
• IUPAC Name: 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCCNC3)cnc21
• InChI: InChI=1S/C19H32N6O2Si/c1-28(2,3)11-10-27-14-25-9-7-16-18(25)21-13-17(23-16)24-19(26)22-15-6-4-5-8-20-12-15/h7,9,13,15,20H,4-6,8,10-12,14H2,1-3H3,(H2,22,23,24,26)
• InChIKey: NGCWBAKXZQKXRS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385496) is 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

What is the SMILES notation for 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The canonical SMILES for 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCCNC3)cnc21.

What is the InChIKey of 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The InChIKey is NGCWBAKXZQKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2Si/c1-28(2,3)11-10-27-14-25-9-7-16-18(25)21-13-17(23-16)24-19(26)22-15-6-4-5-8-20-12-15/h7,9,13,15,20H,4-6,8,10-12,14H2,1-3H3,(H2,22,23,24,26).

What are the key properties of 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 404.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).