4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid

C21H19ClN10O2 — CID 130364242

About 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid

4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 130364242) has the molecular formula C21H19ClN10O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 130364242
• Molecular Formula: C21H19ClN10O2
• Molecular Weight: 478.90 g/mol
• Exact Mass: 478.14
• IUPAC Name: 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C(=O)O)CC2)c1
• InChI: InChI=1S/C21H19ClN10O2/c22-17-15(7-12(9-23)8-16(17)30-3-5-31(6-4-30)21(33)34)27-20-28-18(26-13-1-2-13)19-25-11-14(10-24)32(19)29-20/h7-8,11,13H,1-6H2,(H,33,34)(H2,26,27,28,29)
• InChIKey: STEVGRMFOUWYAW-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 158.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.90
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid (CID 130364242) is 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C(=O)O)CC2)c1.

What is the InChIKey of 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?

The InChIKey is STEVGRMFOUWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN10O2/c22-17-15(7-12(9-23)8-16(17)30-3-5-31(6-4-30)21(33)34)27-20-28-18(26-13-1-2-13)19-25-11-14(10-24)32(19)29-20/h7-8,11,13H,1-6H2,(H,33,34)(H2,26,27,28,29).

What are the key properties of 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?

4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 478.90 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130364242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).