4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

C22H23N7O2 — CID 11959469

About 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 11959469) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 11959469
• Molecular Formula: C22H23N7O2
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.19
• IUPAC Name: 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(-c3cccc(CN)c3)cc21
• InChI: InChI=1S/C22H23N7O2/c1-4-29-17-11-16(14-7-5-6-13(10-14)12-23)25-15(8-9-22(2,3)30)18(17)26-21(29)19-20(24)28-31-27-19/h5-7,10-11,30H,4,12,23H2,1-3H3,(H2,24,28)
• InChIKey: ZEILRTLVRNCGDO-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 141.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.33
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 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 11959469) is 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(-c3cccc(CN)c3)cc21.

What is the InChIKey of 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is ZEILRTLVRNCGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-4-29-17-11-16(14-7-5-6-13(10-14)12-23)25-15(8-9-22(2,3)30)18(17)26-21(29)19-20(24)28-31-27-19/h5-7,10-11,30H,4,12,23H2,1-3H3,(H2,24,28).

What are the key properties of 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 417.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-(aminomethyl)phenyl]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 11959469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).