4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C25H28F3N7O3 — CID 67074100

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

4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074100) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 67074100
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: NCCCCNc1cccc(C2(Nc3nc(Nc4ccc(C(=O)O)cc4)nc(OCC(F)(F)F)n3)CC2)c1
• InChI: InChI=1S/C25H28F3N7O3/c26-25(27,28)15-38-23-33-21(31-18-8-6-16(7-9-18)20(36)37)32-22(34-23)35-24(10-11-24)17-4-3-5-19(14-17)30-13-2-1-12-29/h3-9,14,30H,1-2,10-13,15,29H2,(H,36,37)(H2,31,32,33,34,35)
• InChIKey: ALERZCCVZXDWLN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 147.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074100) is 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

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

The canonical SMILES for 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is NCCCCNc1cccc(C2(Nc3nc(Nc4ccc(C(=O)O)cc4)nc(OCC(F)(F)F)n3)CC2)c1.

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

The InChIKey is ALERZCCVZXDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c26-25(27,28)15-38-23-33-21(31-18-8-6-16(7-9-18)20(36)37)32-22(34-23)35-24(10-11-24)17-4-3-5-19(14-17)30-13-2-1-12-29/h3-9,14,30H,1-2,10-13,15,29H2,(H,36,37)(H2,31,32,33,34,35).

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

4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 531.54 g/mol, XLogP of 4.51, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-[3-(4-aminobutylamino)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).