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

C19H18ClN9 — CID 123269446

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile (PubChem CID 123269446) has the molecular formula C19H18ClN9 and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile
• PubChem CID: 123269446
• Molecular Formula: C19H18ClN9
• Molecular Weight: 407.87 g/mol
• Exact Mass: 407.14
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(CN(C)C)c3Cl)nn12
• InChI: InChI=1S/C19H18ClN9/c1-22-15-9-23-18-17(24-13-4-5-13)26-19(27-29(15)18)25-14-7-11(8-21)6-12(16(14)20)10-28(2)3/h6-7,9,13H,4-5,10H2,2-3H3,(H2,24,25,26,27)
• InChIKey: RTYWAHURHCSIML-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 98.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.87
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile (CID 123269446) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile.

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

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(CN(C)C)c3Cl)nn12.

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

The InChIKey is RTYWAHURHCSIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9/c1-22-15-9-23-18-17(24-13-4-5-13)26-19(27-29(15)18)25-14-7-11(8-21)6-12(16(14)20)10-28(2)3/h6-7,9,13H,4-5,10H2,2-3H3,(H2,24,25,26,27).

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile has a molecular weight of 407.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile is sourced from PubChem (CID 123269446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).