N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide

C31H36N8O4 — CID 44529205

About N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide

N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide (PubChem CID 44529205) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide
• PubChem CID: 44529205
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide
• SMILES: CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C(C)C)C(C)C)cc4)c3)cc21
• InChI: InChI=1S/C31H36N8O4/c1-6-38-26-17-27(33-18-25(26)35-30(38)28-29(32)37-43-36-28)42-24-9-7-8-22(16-24)34-31(40)21-10-12-23(13-11-21)41-15-14-39(19(2)3)20(4)5/h7-13,16-20H,6,14-15H2,1-5H3,(H2,32,37)(H,34,40)
• InChIKey: BKBUNKPDASGAMW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 146.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide?

The IUPAC name of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide (CID 44529205) is N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide.

What is the SMILES notation for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide?

The canonical SMILES for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide is CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C(C)C)C(C)C)cc4)c3)cc21.

What is the InChIKey of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide?

The InChIKey is BKBUNKPDASGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-6-38-26-17-27(33-18-25(26)35-30(38)28-29(32)37-43-36-28)42-24-9-7-8-22(16-24)34-31(40)21-10-12-23(13-11-21)41-15-14-39(19(2)3)20(4)5/h7-13,16-20H,6,14-15H2,1-5H3,(H2,32,37)(H,34,40).

What are the key properties of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide?

N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-[di(propan-2-yl)amino]ethoxy]benzamide is sourced from PubChem (CID 44529205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).