3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile

C21H24N8O — CID 123196335

About 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile

3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile (PubChem CID 123196335) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile
• PubChem CID: 123196335
• Molecular Formula: C21H24N8O
• Molecular Weight: 404.48 g/mol
• Exact Mass: 404.21
• IUPAC Name: 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile
• SMILES: Cc1c(CN2CC(O)C2)cc(C#N)cc1Nc1nc(NC2CC2)c2ncc(C)n2n1
• InChI: InChI=1S/C21H24N8O/c1-12-8-23-20-19(24-16-3-4-16)26-21(27-29(12)20)25-18-6-14(7-22)5-15(13(18)2)9-28-10-17(30)11-28/h5-6,8,16-17,30H,3-4,9-11H2,1-2H3,(H2,24,25,26,27)
• InChIKey: JDSQLJSLCOSPJC-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 114.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile?

The IUPAC name of 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile (CID 123196335) is 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile.

What is the SMILES notation for 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile?

The canonical SMILES for 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile is Cc1c(CN2CC(O)C2)cc(C#N)cc1Nc1nc(NC2CC2)c2ncc(C)n2n1.

What is the InChIKey of 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile?

The InChIKey is JDSQLJSLCOSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-12-8-23-20-19(24-16-3-4-16)26-21(27-29(12)20)25-18-6-14(7-22)5-15(13(18)2)9-28-10-17(30)11-28/h5-6,8,16-17,30H,3-4,9-11H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile?

3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile has a molecular weight of 404.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(3-hydroxyazetidin-1-yl)methyl]-4-methylbenzonitrile is sourced from PubChem (CID 123196335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).