N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide

C31H39N9O4 — CID 175633276

About N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide

N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide (PubChem CID 175633276) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide.

Molecular Properties

• Compound Name: N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide
• PubChem CID: 175633276
• Molecular Formula: C31H39N9O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.31
• IUPAC Name: N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide
• SMILES: C=[N+]([O-])c1ncc(C(C)Oc2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5nc(C)cc(C)n5)CC4)c3c2)n1C
• InChI: InChI=1S/C31H39N9O4/c1-19-14-20(2)35-30(34-19)36-22-6-8-23(9-7-22)44-29-25-15-24(43-21(3)27-18-33-31(38(27)4)39(5)41)17-32-26(25)16-28(37-29)40-10-12-42-13-11-40/h14-18,21-23H,5-13H2,1-4H3,(H,34,35,36)
• InChIKey: NEUKMHRNUMMAKN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide?

The IUPAC name of N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide (CID 175633276) is N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide.

What is the SMILES notation for N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide?

The canonical SMILES for N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide is C=[N+]([O-])c1ncc(C(C)Oc2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5nc(C)cc(C)n5)CC4)c3c2)n1C.

What is the InChIKey of N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide?

The InChIKey is NEUKMHRNUMMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-19-14-20(2)35-30(34-19)36-22-6-8-23(9-7-22)44-29-25-15-24(43-21(3)27-18-33-31(38(27)4)39(5)41)17-32-26(25)16-28(37-29)40-10-12-42-13-11-40/h14-18,21-23H,5-13H2,1-4H3,(H,34,35,36).

What are the key properties of N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide?

N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide has a molecular weight of 601.71 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide is sourced from PubChem (CID 175633276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).