5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C31H38N8 — CID 58529608

About 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529608) has the molecular formula C31H38N8 and a molecular weight of 522.70 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 58529608
• Molecular Formula: C31H38N8
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.32
• IUPAC Name: 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Nc1ncnn2c(CCCCNCCN3CCCCC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
• InChI: InChI=1S/C31H38N8/c32-31-30-28(25-12-13-26-22-38(36-29(26)19-25)21-24-9-3-1-4-10-24)20-27(39(30)35-23-34-31)11-5-6-14-33-15-18-37-16-7-2-8-17-37/h1,3-4,9-10,12-13,19-20,22-23,33H,2,5-8,11,14-18,21H2,(H2,32,34,35)
• InChIKey: IIGXTELLNVCDFR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 89.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529608) is 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(CCCCNCCN3CCCCC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.

What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is IIGXTELLNVCDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8/c32-31-30-28(25-12-13-26-22-38(36-29(26)19-25)21-24-9-3-1-4-10-24)20-27(39(30)35-23-34-31)11-5-6-14-33-15-18-37-16-7-2-8-17-37/h1,3-4,9-10,12-13,19-20,22-23,33H,2,5-8,11,14-18,21H2,(H2,32,34,35).

What are the key properties of 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 522.70 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).