2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide

C22H23ClN12O — CID 123191821

About 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide

2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide (PubChem CID 123191821) has the molecular formula C22H23ClN12O and a molecular weight of 506.96 g/mol. Its IUPAC name is 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide
• PubChem CID: 123191821
• Molecular Formula: C22H23ClN12O
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(NCC(N)=O)CC4)c3Cl)nn12
• InChI: InChI=1S/C22H23ClN12O/c1-26-18-12-27-21-20(29-14-2-3-14)31-22(32-35(18)21)30-15-8-13(10-24)9-16(19(15)23)33-4-6-34(7-5-33)28-11-17(25)36/h8-9,12,14,28H,2-7,11H2,(H2,25,36)(H2,29,30,31,32)
• InChIKey: PQMKEQGIXWJPMB-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 156.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide?

The IUPAC name of 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide (CID 123191821) is 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide.

What is the SMILES notation for 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide?

The canonical SMILES for 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(NCC(N)=O)CC4)c3Cl)nn12.

What is the InChIKey of 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide?

The InChIKey is PQMKEQGIXWJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN12O/c1-26-18-12-27-21-20(29-14-2-3-14)31-22(32-35(18)21)30-15-8-13(10-24)9-16(19(15)23)33-4-6-34(7-5-33)28-11-17(25)36/h8-9,12,14,28H,2-7,11H2,(H2,25,36)(H2,29,30,31,32).

What are the key properties of 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide?

2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide has a molecular weight of 506.96 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide is sourced from PubChem (CID 123191821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).