N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine

C28H33N8O4- — CID 165113423

About N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine

N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine (PubChem CID 165113423) has the molecular formula C28H33N8O4- and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine
• PubChem CID: 165113423
• Molecular Formula: C28H33N8O4-
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine
• SMILES: Cn1c(COc2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ccccn5)CC4)c3c2)cnc1N[O-]
• InChI: InChI=1S/C28H33N8O4/c1-35-20(16-31-28(35)34-37)18-39-22-14-23-24(30-17-22)15-26(36-10-12-38-13-11-36)33-27(23)40-21-7-5-19(6-8-21)32-25-4-2-3-9-29-25/h2-4,9,14-17,19,21H,5-8,10-13,18H2,1H3,(H2-,29,31,32,34,37)/q-1
• InChIKey: ZUVODYLNTCBDCJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine?

The IUPAC name of N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine (CID 165113423) is N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine.

What is the SMILES notation for N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine?

The canonical SMILES for N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine is Cn1c(COc2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ccccn5)CC4)c3c2)cnc1N[O-].

What is the InChIKey of N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine?

The InChIKey is ZUVODYLNTCBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N8O4/c1-35-20(16-31-28(35)34-37)18-39-22-14-23-24(30-17-22)15-26(36-10-12-38-13-11-36)33-27(23)40-21-7-5-19(6-8-21)32-25-4-2-3-9-29-25/h2-4,9,14-17,19,21H,5-8,10-13,18H2,1H3,(H2-,29,31,32,34,37)/q-1.

What are the key properties of N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine?

N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine has a molecular weight of 545.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 165113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).