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

C22H21ClN10O — CID 123209640

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 123209640) has the molecular formula C22H21ClN10O and a molecular weight of 476.93 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile
• PubChem CID: 123209640
• Molecular Formula: C22H21ClN10O
• Molecular Weight: 476.93 g/mol
• Exact Mass: 476.16
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCCN(C)CC4=O)c3Cl)nn12
• InChI: InChI=1S/C22H21ClN10O/c1-25-17-11-26-21-20(27-14-4-5-14)29-22(30-33(17)21)28-15-8-13(10-24)9-16(19(15)23)32-7-3-6-31(2)12-18(32)34/h8-9,11,14H,3-7,12H2,2H3,(H2,27,28,29,30)
• InChIKey: DSKQRBAIQHJCHJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 118.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.93
LogP ≤ 5	3.19
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 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile (CID 123209640) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)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-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile?

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCCN(C)CC4=O)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-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile?

The InChIKey is DSKQRBAIQHJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN10O/c1-25-17-11-26-21-20(27-14-4-5-14)29-22(30-33(17)21)28-15-8-13(10-24)9-16(19(15)23)32-7-3-6-31(2)12-18(32)34/h8-9,11,14H,3-7,12H2,2H3,(H2,27,28,29,30).

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

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 476.93 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 123209640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).