N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine

C26H30BrN7O2 — CID 5105286

About N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 5105286) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 5105286
• Molecular Formula: C26H30BrN7O2
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.16
• IUPAC Name: N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
• SMILES: Brc1ccc(OCc2ccccc2)c(C=NNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C26H30BrN7O2/c27-22-9-10-23(36-19-20-7-3-1-4-8-20)21(17-22)18-28-32-24-29-25(33-11-5-2-6-12-33)31-26(30-24)34-13-15-35-16-14-34/h1,3-4,7-10,17-18H,2,5-6,11-16,19H2,(H,29,30,31,32)
• InChIKey: LPBHIIZHHUKBIJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 5105286) is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine is Brc1ccc(OCc2ccccc2)c(C=NNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1.

What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is LPBHIIZHHUKBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c27-22-9-10-23(36-19-20-7-3-1-4-8-20)21(17-22)18-28-32-24-29-25(33-11-5-2-6-12-33)31-26(30-24)34-13-15-35-16-14-34/h1,3-4,7-10,17-18H,2,5-6,11-16,19H2,(H,29,30,31,32).

What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 552.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5105286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).