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

C25H28FN7O4 — CID 69107661

About 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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 69107661) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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: 69107661
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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(OC(CCN)c3cccc(OC)c3F)cc21
• InChI: InChI=1S/C25H28FN7O4/c1-5-33-16-13-19(36-17(10-12-27)14-7-6-8-18(35-4)20(14)26)29-15(9-11-25(2,3)34)21(16)30-24(33)22-23(28)32-37-31-22/h6-8,13,17,34H,5,10,12,27H2,1-4H3,(H2,28,32)
• InChIKey: OXHRQCXUHVGEFB-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 160.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 69107661) is 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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(OC(CCN)c3cccc(OC)c3F)cc21.

What is the InChIKey of 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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 OXHRQCXUHVGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-5-33-16-13-19(36-17(10-12-27)14-7-6-8-18(35-4)20(14)26)29-15(9-11-25(2,3)34)21(16)30-24(33)22-23(28)32-37-31-22/h6-8,13,17,34H,5,10,12,27H2,1-4H3,(H2,28,32).

What are the key properties of 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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 509.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-amino-1-(2-fluoro-3-methoxyphenyl)propoxy]-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 69107661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).