[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite

C26H25N9O7S — CID 87625242

About [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite

[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite (PubChem CID 87625242) has the molecular formula C26H25N9O7S and a molecular weight of 607.61 g/mol. Its IUPAC name is [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite.

Molecular Properties

• Compound Name: [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite
• PubChem CID: 87625242
• Molecular Formula: C26H25N9O7S
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.16
• IUPAC Name: [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite
• SMILES: Nc1nonc1-c1nc2cnc(Oc3cccc(S(=O)(=O)N(CCN4CCOCC4)ON=O)c3)cc2n1-c1ccccc1
• InChI: InChI=1S/C26H25N9O7S/c27-25-24(30-41-31-25)26-29-21-17-28-23(16-22(21)35(26)18-5-2-1-3-6-18)40-19-7-4-8-20(15-19)43(37,38)34(42-32-36)10-9-33-11-13-39-14-12-33/h1-8,15-17H,9-14H2,(H2,27,31)
• InChIKey: KADCUGTZTCYORA-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 193.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite?

The IUPAC name of [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite (CID 87625242) is [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite.

What is the SMILES notation for [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite?

The canonical SMILES for [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite is Nc1nonc1-c1nc2cnc(Oc3cccc(S(=O)(=O)N(CCN4CCOCC4)ON=O)c3)cc2n1-c1ccccc1.

What is the InChIKey of [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite?

The InChIKey is KADCUGTZTCYORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O7S/c27-25-24(30-41-31-25)26-29-21-17-28-23(16-22(21)35(26)18-5-2-1-3-6-18)40-19-7-4-8-20(15-19)43(37,38)34(42-32-36)10-9-33-11-13-39-14-12-33/h1-8,15-17H,9-14H2,(H2,27,31).

What are the key properties of [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite?

[[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite has a molecular weight of 607.61 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-phenylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino] nitrite is sourced from PubChem (CID 87625242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).