4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile

C24H24ClN11O — CID 123146784

About 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 123146784) has the molecular formula C24H24ClN11O and a molecular weight of 517.99 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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile
• PubChem CID: 123146784
• Molecular Formula: C24H24ClN11O
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC5(CC4)NCC(=O)N5C)c3Cl)nn12
• InChI: InChI=1S/C24H24ClN11O/c1-27-18-12-28-22-21(30-15-3-4-15)32-23(33-36(18)22)31-16-9-14(11-26)10-17(20(16)25)35-7-5-24(6-8-35)29-13-19(37)34(24)2/h9-10,12,15,29H,3-8,13H2,2H3,(H2,30,31,32,33)
• InChIKey: TYRUZCVAPWTFGC-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 130.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile (CID 123146784) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC5(CC4)NCC(=O)N5C)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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile?

The InChIKey is TYRUZCVAPWTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN11O/c1-27-18-12-28-22-21(30-15-3-4-15)32-23(33-36(18)22)31-16-9-14(11-26)10-17(20(16)25)35-7-5-24(6-8-35)29-13-19(37)34(24)2/h9-10,12,15,29H,3-8,13H2,2H3,(H2,30,31,32,33).

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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile?

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 517.99 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 123146784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).