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

C26H31N7O4 — CID 44529941

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 44529941) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 44529941
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCNCCc3ccc(OC)cc3)c21
• InChI: InChI=1S/C26H31N7O4/c1-5-33-23-20(36-15-14-28-13-11-17-6-8-18(35-4)9-7-17)16-29-19(10-12-26(2,3)34)21(23)30-25(33)22-24(27)32-37-31-22/h6-9,16,28,34H,5,11,13-15H2,1-4H3,(H2,27,32)
• InChIKey: OQVAILNFDNXAKO-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 146.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.43
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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 44529941) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCNCCc3ccc(OC)cc3)c21.

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

The InChIKey is OQVAILNFDNXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-5-33-23-20(36-15-14-28-13-11-17-6-8-18(35-4)9-7-17)16-29-19(10-12-26(2,3)34)21(23)30-25(33)22-24(27)32-37-31-22/h6-9,16,28,34H,5,11,13-15H2,1-4H3,(H2,27,32).

What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 505.58 g/mol, XLogP of 2.43, 10 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-[2-[2-(4-methoxyphenyl)ethylamino]ethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 44529941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).