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

C23H22ClN11O2 — CID 123552254

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

2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide (PubChem CID 123552254) has the molecular formula C23H22ClN11O2 and a molecular weight of 519.96 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]-3-oxopiperazin-1-yl]-N-methylacetamide.

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]-3-oxopiperazin-1-yl]-N-methylacetamide
• PubChem CID: 123552254
• Molecular Formula: C23H22ClN11O2
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(CC(=O)NC)CC4=O)c3Cl)nn12
• InChI: InChI=1S/C23H22ClN11O2/c1-26-17-10-28-22-21(29-14-3-4-14)31-23(32-35(17)22)30-15-7-13(9-25)8-16(20(15)24)34-6-5-33(12-19(34)37)11-18(36)27-2/h7-8,10,14H,3-6,11-12H2,2H3,(H,27,36)(H2,29,30,31,32)
• InChIKey: BTQNJTNZBKQFEL-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 147.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	1.91
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 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide?

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]-3-oxopiperazin-1-yl]-N-methylacetamide (CID 123552254) is 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide.

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]-3-oxopiperazin-1-yl]-N-methylacetamide?

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]-3-oxopiperazin-1-yl]-N-methylacetamide is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(CC(=O)NC)CC4=O)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]-3-oxopiperazin-1-yl]-N-methylacetamide?

The InChIKey is BTQNJTNZBKQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN11O2/c1-26-17-10-28-22-21(29-14-3-4-14)31-23(32-35(17)22)30-15-7-13(9-25)8-16(20(15)24)34-6-5-33(12-19(34)37)11-18(36)27-2/h7-8,10,14H,3-6,11-12H2,2H3,(H,27,36)(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]-3-oxopiperazin-1-yl]-N-methylacetamide?

2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-oxopiperazin-1-yl]-N-methylacetamide has a molecular weight of 519.96 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-oxopiperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 123552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).