7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid

C20H24BrN9O3 — CID 166722318

About 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid

7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid (PubChem CID 166722318) has the molecular formula C20H24BrN9O3 and a molecular weight of 518.38 g/mol. Its IUPAC name is 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid.

Molecular Properties

• Compound Name: 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid
• PubChem CID: 166722318
• Molecular Formula: C20H24BrN9O3
• Molecular Weight: 518.38 g/mol
• Exact Mass: 517.12
• IUPAC Name: 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid
• SMILES: COc1cccc2[nH]c(CNc3nc(N4CCN(C)CC4)nn4c(Br)cnc34)nc12.O=CO
• InChI: InChI=1S/C19H22BrN9O.CH2O2/c1-27-6-8-28(9-7-27)19-25-17(18-22-10-14(20)29(18)26-19)21-11-15-23-12-4-3-5-13(30-2)16(12)24-15;2-1-3/h3-5,10H,6-9,11H2,1-2H3,(H,23,24)(H,21,25,26);1H,(H,2,3)
• InChIKey: UTWKMZZEGXTUBX-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid?

The IUPAC name of 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid (CID 166722318) is 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid.

What is the SMILES notation for 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid?

The canonical SMILES for 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid is COc1cccc2[nH]c(CNc3nc(N4CCN(C)CC4)nn4c(Br)cnc34)nc12.O=CO.

What is the InChIKey of 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid?

The InChIKey is UTWKMZZEGXTUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN9O.CH2O2/c1-27-6-8-28(9-7-27)19-25-17(18-22-10-14(20)29(18)26-19)21-11-15-23-12-4-3-5-13(30-2)16(12)24-15;2-1-3/h3-5,10H,6-9,11H2,1-2H3,(H,23,24)(H,21,25,26);1H,(H,2,3).

What are the key properties of 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid?

7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid has a molecular weight of 518.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid is sourced from PubChem (CID 166722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).