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

C33H44N10O5 — CID 175633268

About N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide (PubChem CID 175633268) has the molecular formula C33H44N10O5 and a molecular weight of 660.78 g/mol. Its IUPAC name is N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide
• PubChem CID: 175633268
• Molecular Formula: C33H44N10O5
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.35
• IUPAC Name: N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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(Nc5ncc(OCCN(C)C)cn5)CC4)c3c2)n1C
• InChI: InChI=1S/C33H44N10O5/c1-22(29-21-37-33(41(29)4)42(5)44)47-25-16-27-28(34-18-25)17-30(43-11-13-45-14-12-43)39-31(27)48-24-8-6-23(7-9-24)38-32-35-19-26(20-36-32)46-15-10-40(2)3/h16-24H,5-15H2,1-4H3,(H,35,36,38)
• InChIKey: SIILMOBUAZWAEV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 150.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide (CID 175633268) is N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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(Nc5ncc(OCCN(C)C)cn5)CC4)c3c2)n1C.

What is the InChIKey of N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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 SIILMOBUAZWAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O5/c1-22(29-21-37-33(41(29)4)42(5)44)47-25-16-27-28(34-18-25)17-30(43-11-13-45-14-12-43)39-31(27)48-24-8-6-23(7-9-24)38-32-35-19-26(20-36-32)46-15-10-40(2)3/h16-24H,5-15H2,1-4H3,(H,35,36,38).

What are the key properties of N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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 660.78 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-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 175633268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).