4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C24H28F3N7O4 — CID 67074106

About 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074106) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 67074106
• Molecular Formula: C24H28F3N7O4
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: NCCNCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H28F3N7O4/c25-24(26,27)15-38-23-33-21(32-22(34-23)31-18-6-4-17(5-7-18)20(35)36)30-14-16-2-8-19(9-3-16)37-13-1-11-29-12-10-28/h2-9,29H,1,10-15,28H2,(H,35,36)(H2,30,31,32,33,34)
• InChIKey: BDRLFFUJRJKMRJ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 156.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074106) is 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is NCCNCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is BDRLFFUJRJKMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4/c25-24(26,27)15-38-23-33-21(32-22(34-23)31-18-6-4-17(5-7-18)20(35)36)30-14-16-2-8-19(9-3-16)37-13-1-11-29-12-10-28/h2-9,29H,1,10-15,28H2,(H,35,36)(H2,30,31,32,33,34).

What are the key properties of 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 535.53 g/mol, XLogP of 3.18, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[3-(2-aminoethylamino)propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).