4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine

C24H26ClN9O2 — CID 44529361

About 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine

4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 44529361) has the molecular formula C24H26ClN9O2 and a molecular weight of 507.99 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

• Compound Name: 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine
• PubChem CID: 44529361
• Molecular Formula: C24H26ClN9O2
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3cnc[nH]3)c21
• InChI: InChI=1S/C24H26ClN9O2/c1-2-34-22-18(35-10-4-8-27-9-7-17-12-28-14-30-17)13-29-19(15-5-3-6-16(25)11-15)20(22)31-24(34)21-23(26)33-36-32-21/h3,5-6,11-14,27H,2,4,7-10H2,1H3,(H2,26,33)(H,28,30)
• InChIKey: XKUGWZMAXKFPTN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 145.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine?

The IUPAC name of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine (CID 44529361) is 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine.

What is the SMILES notation for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine?

The canonical SMILES for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine is CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCCc3cnc[nH]3)c21.

What is the InChIKey of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine?

The InChIKey is XKUGWZMAXKFPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN9O2/c1-2-34-22-18(35-10-4-8-27-9-7-17-12-28-14-30-17)13-29-19(15-5-3-6-16(25)11-15)20(22)31-24(34)21-23(26)33-36-32-21/h3,5-6,11-14,27H,2,4,7-10H2,1H3,(H2,26,33)(H,28,30).

What are the key properties of 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine?

4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 507.99 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chlorophenyl)-1-ethyl-7-[3-[2-(1H-imidazol-5-yl)ethylamino]propoxy]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 44529361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).