4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile

C22H22ClN9O — CID 123546601

About 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile

4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile (PubChem CID 123546601) has the molecular formula C22H22ClN9O and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile
• PubChem CID: 123546601
• Molecular Formula: C22H22ClN9O
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)c(CCCN4CC(O)C4)cc3Cl)nn12
• InChI: InChI=1S/C22H22ClN9O/c1-25-19-10-26-21-20(27-15-4-5-15)29-22(30-32(19)21)28-18-8-14(9-24)13(7-17(18)23)3-2-6-31-11-16(33)12-31/h7-8,10,15-16,33H,2-6,11-12H2,(H2,27,28,29,30)
• InChIKey: XGYFQDDRPKRELE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile?

The IUPAC name of 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile (CID 123546601) is 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile.

What is the SMILES notation for 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile?

The canonical SMILES for 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)c(CCCN4CC(O)C4)cc3Cl)nn12.

What is the InChIKey of 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile?

The InChIKey is XGYFQDDRPKRELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9O/c1-25-19-10-26-21-20(27-15-4-5-15)29-22(30-32(19)21)28-18-8-14(9-24)13(7-17(18)23)3-2-6-31-11-16(33)12-31/h7-8,10,15-16,33H,2-6,11-12H2,(H2,27,28,29,30).

What are the key properties of 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile?

4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile has a molecular weight of 463.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[3-(3-hydroxyazetidin-1-yl)propyl]benzonitrile is sourced from PubChem (CID 123546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).