4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide

C20H25N11O — CID 153381381

About 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide

4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 153381381) has the molecular formula C20H25N11O and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide
• PubChem CID: 153381381
• Molecular Formula: C20H25N11O
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.22
• IUPAC Name: 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide
• SMILES: CC(C)N(N)/N=C(\N)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
• InChI: InChI=1S/C20H25N11O/c1-12(2)31(23)28-16(21)14-7-5-13(6-8-14)9-10-24-19-26-18(22)30-20(27-19)25-17(29-30)15-4-3-11-32-15/h3-8,11-12H,9-10,23H2,1-2H3,(H2,21,28)(H3,22,24,25,26,27,29)
• InChIKey: NFLMNEUNMONLON-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 174.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide?

The IUPAC name of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide (CID 153381381) is 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide?

The canonical SMILES for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide is CC(C)N(N)/N=C(\N)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.

What is the InChIKey of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide?

The InChIKey is NFLMNEUNMONLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N11O/c1-12(2)31(23)28-16(21)14-7-5-13(6-8-14)9-10-24-19-26-18(22)30-20(27-19)25-17(29-30)15-4-3-11-32-15/h3-8,11-12H,9-10,23H2,1-2H3,(H2,21,28)(H3,22,24,25,26,27,29).

What are the key properties of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide?

4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 435.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 153381381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).