N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C27H30Br2FN7O — CID 50870591

About N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 50870591) has the molecular formula C27H30Br2FN7O and a molecular weight of 647.39 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 50870591
• Molecular Formula: C27H30Br2FN7O
• Molecular Weight: 647.39 g/mol
• Exact Mass: 645.09
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• SMILES: Fc1ccc(COc2c(Br)cc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2Br)cc1
• InChI: InChI=1S/C27H30Br2FN7O/c28-22-15-20(16-23(29)24(22)38-18-19-7-9-21(30)10-8-19)17-31-35-25-32-26(36-11-3-1-4-12-36)34-27(33-25)37-13-5-2-6-14-37/h7-10,15-17H,1-6,11-14,18H2,(H,32,33,34,35)/b31-17+
• InChIKey: QBTNATLBTXFGSD-KBVAKVRCSA-N
• XLogP: 6.54
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.39
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 50870591) is N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is Fc1ccc(COc2c(Br)cc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2Br)cc1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The InChIKey is QBTNATLBTXFGSD-KBVAKVRCSA-N. The full InChI is InChI=1S/C27H30Br2FN7O/c28-22-15-20(16-23(29)24(22)38-18-19-7-9-21(30)10-8-19)17-31-35-25-32-26(36-11-3-1-4-12-36)34-27(33-25)37-13-5-2-6-14-37/h7-10,15-17H,1-6,11-14,18H2,(H,32,33,34,35)/b31-17+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 647.39 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 50870591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).