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]hydroxylamine

C30H39N9O4 — CID 165113208

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]hydroxylamine

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]hydroxylamine (PubChem CID 165113208) has the molecular formula C30H39N9O4 and a molecular weight of 589.70 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]hydroxylamine.

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]hydroxylamine
• PubChem CID: 165113208
• Molecular Formula: C30H39N9O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.31
• 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]hydroxylamine
• SMILES: Cc1cc(C)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OC(C)c5cnc(NO)n5C)cc34)CC2)n1
• InChI: InChI=1S/C30H39N9O4/c1-18-13-19(2)34-29(33-18)35-21-5-7-22(8-6-21)43-28-24-14-23(42-20(3)26-17-32-30(37-40)38(26)4)16-31-25(24)15-27(36-28)39-9-11-41-12-10-39/h13-17,20-22,40H,5-12H2,1-4H3,(H,32,37)(H,33,34,35)
• InChIKey: DTIOMSJDUBZPBK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 144.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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]hydroxylamine?

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]hydroxylamine (CID 165113208) 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]hydroxylamine.

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]hydroxylamine?

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]hydroxylamine is Cc1cc(C)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OC(C)c5cnc(NO)n5C)cc34)CC2)n1.

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]hydroxylamine?

The InChIKey is DTIOMSJDUBZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O4/c1-18-13-19(2)34-29(33-18)35-21-5-7-22(8-6-21)43-28-24-14-23(42-20(3)26-17-32-30(37-40)38(26)4)16-31-25(24)15-27(36-28)39-9-11-41-12-10-39/h13-17,20-22,40H,5-12H2,1-4H3,(H,32,37)(H,33,34,35).

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]hydroxylamine?

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]hydroxylamine has a molecular weight of 589.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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]hydroxylamine is sourced from PubChem (CID 165113208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).