1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol

C21H30N8O2 — CID 155053879

About 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol

1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol (PubChem CID 155053879) has the molecular formula C21H30N8O2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol.

Molecular Properties

• Compound Name: 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol
• PubChem CID: 155053879
• Molecular Formula: C21H30N8O2
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.25
• IUPAC Name: 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol
• SMILES: CCCC(O)COc1nc(N)c2ncc(Cc3cnc(N4CCNCC4)c(C)c3)n2n1
• InChI: InChI=1S/C21H30N8O2/c1-3-4-17(30)13-31-21-26-18(22)20-25-12-16(29(20)27-21)10-15-9-14(2)19(24-11-15)28-7-5-23-6-8-28/h9,11-12,17,23,30H,3-8,10,13H2,1-2H3,(H2,22,26,27)
• InChIKey: KKKVNZNYNIKLSC-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol?

The IUPAC name of 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol (CID 155053879) is 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol.

What is the SMILES notation for 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol?

The canonical SMILES for 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol is CCCC(O)COc1nc(N)c2ncc(Cc3cnc(N4CCNCC4)c(C)c3)n2n1.

What is the InChIKey of 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol?

The InChIKey is KKKVNZNYNIKLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O2/c1-3-4-17(30)13-31-21-26-18(22)20-25-12-16(29(20)27-21)10-15-9-14(2)19(24-11-15)28-7-5-23-6-8-28/h9,11-12,17,23,30H,3-8,10,13H2,1-2H3,(H2,22,26,27).

What are the key properties of 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol?

1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol has a molecular weight of 426.53 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol is sourced from PubChem (CID 155053879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).