N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C24H28BrN7O — CID 2844460

About N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 2844460) has the molecular formula C24H28BrN7O and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 2844460
• Molecular Formula: C24H28BrN7O
• Molecular Weight: 510.44 g/mol
• Exact Mass: 509.15
• IUPAC Name: N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• SMILES: Brc1ccc(-c2ccc(C=NNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1
• InChI: InChI=1S/C24H28BrN7O/c25-19-9-7-18(8-10-19)21-12-11-20(33-21)17-26-30-22-27-23(31-13-3-1-4-14-31)29-24(28-22)32-15-5-2-6-16-32/h7-12,17H,1-6,13-16H2,(H,27,28,29,30)
• InChIKey: ASDIRWWHBOXCDO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	5.32
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-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 2844460) is N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

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

The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is Brc1ccc(-c2ccc(C=NNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1.

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

The InChIKey is ASDIRWWHBOXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN7O/c25-19-9-7-18(8-10-19)21-12-11-20(33-21)17-26-30-22-27-23(31-13-3-1-4-14-31)29-24(28-22)32-15-5-2-6-16-32/h7-12,17H,1-6,13-16H2,(H,27,28,29,30).

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

N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 510.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 2844460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).