4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

C27H33N7O4 — CID 25023736

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 25023736) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 25023736
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
• InChI: InChI=1S/C27H33N7O4/c1-5-34-24-21(37-16-6-14-29-15-12-18-7-9-19(36-4)10-8-18)17-30-20(11-13-27(2,3)35)22(24)31-26(34)23-25(28)33-38-32-23/h7-10,17,29,35H,5-6,12,14-16H2,1-4H3,(H2,28,33)
• InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 146.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 25023736) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21.

What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is JHMAEWUXAYBMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-5-34-24-21(37-16-6-14-29-15-12-18-7-9-19(36-4)10-8-18)17-30-20(11-13-27(2,3)35)22(24)31-26(34)23-25(28)33-38-32-23/h7-10,17,29,35H,5-6,12,14-16H2,1-4H3,(H2,28,33).

What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 519.61 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[3-[2-(4-methoxyphenyl)ethylamino]propoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 25023736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).