3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile

C21H20N10O — CID 123639251

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

3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile (PubChem CID 123639251) has the molecular formula C21H20N10O and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile
• PubChem CID: 123639251
• Molecular Formula: C21H20N10O
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.18
• IUPAC Name: 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C)CC4=O)c3)nn12
• InChI: InChI=1S/C21H20N10O/c1-23-17-11-24-20-19(25-14-3-4-14)27-21(28-31(17)20)26-15-7-13(10-22)8-16(9-15)30-6-5-29(2)12-18(30)32/h7-9,11,14H,3-6,12H2,2H3,(H2,25,26,27,28)
• InChIKey: HXCPPNXSCKQQOC-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 118.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
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 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile?

The IUPAC name of 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile (CID 123639251) is 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile.

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

The canonical SMILES for 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C)CC4=O)c3)nn12.

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

The InChIKey is HXCPPNXSCKQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N10O/c1-23-17-11-24-20-19(25-14-3-4-14)27-21(28-31(17)20)26-15-7-13(10-22)8-16(9-15)30-6-5-29(2)12-18(30)32/h7-9,11,14H,3-6,12H2,2H3,(H2,25,26,27,28).

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

3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile has a molecular weight of 428.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 123639251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).