3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide

C26H30BrN7O2 — CID 58865237

About 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide

3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide (PubChem CID 58865237) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide
• PubChem CID: 58865237
• Molecular Formula: C26H30BrN7O2
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.16
• IUPAC Name: 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide
• SMILES: O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)c1cccc(Br)c1
• InChI: InChI=1S/C26H30BrN7O2/c27-19-9-7-8-18(16-19)23(36)29-21-11-10-20(17-22(21)35)28-24-30-25(33-12-3-1-4-13-33)32-26(31-24)34-14-5-2-6-15-34/h7-11,16-17,35H,1-6,12-15H2,(H,29,36)(H,28,30,31,32)
• InChIKey: LSLCWIFYRRLTSV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide (CID 58865237) is 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide is O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide?

The InChIKey is LSLCWIFYRRLTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c27-19-9-7-8-18(16-19)23(36)29-21-11-10-20(17-22(21)35)28-24-30-25(33-12-3-1-4-13-33)32-26(31-24)34-14-5-2-6-15-34/h7-11,16-17,35H,1-6,12-15H2,(H,29,36)(H,28,30,31,32).

What are the key properties of 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide?

3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide has a molecular weight of 552.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 58865237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).