2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide

C22H25N15O2 — CID 177154997

About 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide

2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide (PubChem CID 177154997) has the molecular formula C22H25N15O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
• PubChem CID: 177154997
• Molecular Formula: C22H25N15O2
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
• SMILES: CCNC(=O)c1cc(-c2cn(CC/N=C/N)nn2)nc(-c2cn(CCn3cnc4nc(N)[nH]c(=O)c43)nn2)c1
• InChI: InChI=1S/C22H25N15O2/c1-2-26-20(38)13-7-14(16-9-36(33-31-16)4-3-25-11-23)28-15(8-13)17-10-37(34-32-17)6-5-35-12-27-19-18(35)21(39)30-22(24)29-19/h7-12H,2-6H2,1H3,(H2,23,25)(H,26,38)(H3,24,29,30,39)
• InChIKey: UVHWMVHHRQARLA-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 231.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?

The IUPAC name of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide (CID 177154997) is 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?

The canonical SMILES for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide is CCNC(=O)c1cc(-c2cn(CC/N=C/N)nn2)nc(-c2cn(CCn3cnc4nc(N)[nH]c(=O)c43)nn2)c1.

What is the InChIKey of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?

The InChIKey is UVHWMVHHRQARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N15O2/c1-2-26-20(38)13-7-14(16-9-36(33-31-16)4-3-25-11-23)28-15(8-13)17-10-37(34-32-17)6-5-35-12-27-19-18(35)21(39)30-22(24)29-19/h7-12H,2-6H2,1H3,(H2,23,25)(H,26,38)(H3,24,29,30,39).

What are the key properties of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?

2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide has a molecular weight of 531.55 g/mol, XLogP of -0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 177154997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).