2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

C25H30FN5O5 — CID 142682891

About 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682891) has the molecular formula C25H30FN5O5 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682891
• Molecular Formula: C25H30FN5O5
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)Nc1nc(NCc2ccc(F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H30FN5O5/c1-16(2)28-23-29-22(27-15-17-5-7-18(26)8-6-17)30-24(31-23)35-14-13-34-19-9-11-20(12-10-19)36-25(3,4)21(32)33/h5-12,16H,13-15H2,1-4H3,(H,32,33)(H2,27,28,29,30,31)
• InChIKey: QTHJNHQQXSMUST-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
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 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682891) is 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)Nc1nc(NCc2ccc(F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

What is the InChIKey of 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is QTHJNHQQXSMUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O5/c1-16(2)28-23-29-22(27-15-17-5-7-18(26)8-6-17)30-24(31-23)35-14-13-34-19-9-11-20(12-10-19)36-25(3,4)21(32)33/h5-12,16H,13-15H2,1-4H3,(H,32,33)(H2,27,28,29,30,31).

What are the key properties of 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 499.54 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).