2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol

C21H20N6O3 — CID 135501851

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol (PubChem CID 135501851) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol
• PubChem CID: 135501851
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(-c3ccccc3O)cc21
• InChI: InChI=1S/C21H20N6O3/c1-4-27-15-11-14(12-7-5-6-8-16(12)28)23-13(9-10-21(2,3)29)17(15)24-20(27)18-19(22)26-30-25-18/h5-8,11,28-29H,4H2,1-3H3,(H2,22,26)
• InChIKey: ZQRKCAOGTUVFDV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol?

The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol (CID 135501851) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol.

What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol?

The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(-c3ccccc3O)cc21.

What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol?

The InChIKey is ZQRKCAOGTUVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-4-27-15-11-14(12-7-5-6-8-16(12)28)23-13(9-10-21(2,3)29)17(15)24-20(27)18-19(22)26-30-25-18/h5-8,11,28-29H,4H2,1-3H3,(H2,22,26).

What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol?

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol has a molecular weight of 404.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-6-yl]phenol is sourced from PubChem (CID 135501851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).