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

C22H22ClN11O2 — CID 130364292

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

[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid (PubChem CID 130364292) has the molecular formula C22H22ClN11O2 and a molecular weight of 507.95 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]piperazin-1-yl]-methylcarbamic 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]piperazin-1-yl]-methylcarbamic acid
• PubChem CID: 130364292
• Molecular Formula: C22H22ClN11O2
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.16
• IUPAC Name: [4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)N1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
• InChI: InChI=1S/C22H22ClN11O2/c1-31(22(35)36)33-6-4-32(5-7-33)17-9-13(10-24)8-16(18(17)23)28-21-29-19(27-14-2-3-14)20-26-12-15(11-25)34(20)30-21/h8-9,12,14H,2-7H2,1H3,(H,35,36)(H2,27,28,29,30)
• InChIKey: UMPJOSFSEJLFCJ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 161.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]piperazin-1-yl]-methylcarbamic 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]piperazin-1-yl]-methylcarbamic acid (CID 130364292) is [4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic 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]piperazin-1-yl]-methylcarbamic 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]piperazin-1-yl]-methylcarbamic acid is CN(C(=O)O)N1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1.

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]piperazin-1-yl]-methylcarbamic acid?

The InChIKey is UMPJOSFSEJLFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN11O2/c1-31(22(35)36)33-6-4-32(5-7-33)17-9-13(10-24)8-16(18(17)23)28-21-29-19(27-14-2-3-14)20-26-12-15(11-25)34(20)30-21/h8-9,12,14H,2-7H2,1H3,(H,35,36)(H2,27,28,29,30).

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]piperazin-1-yl]-methylcarbamic acid?

[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid has a molecular weight of 507.95 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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]piperazin-1-yl]-methylcarbamic acid is sourced from PubChem (CID 130364292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).