3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid

C25H28F3N5O6S — CID 139290997

About 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid

3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid (PubChem CID 139290997) has the molecular formula C25H28F3N5O6S and a molecular weight of 583.59 g/mol. Its IUPAC name is 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
• PubChem CID: 139290997
• Molecular Formula: C25H28F3N5O6S
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.17
• IUPAC Name: 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
• SMILES: CN(c1cccc(CNc2nc(Nc3ccc(OCCOCCC(=O)O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H28F3N5O6S/c1-33(40(2,36)37)19-5-3-4-17(14-19)15-29-23-21(25(26,27)28)16-30-24(32-23)31-18-6-8-20(9-7-18)39-13-12-38-11-10-22(34)35/h3-9,14,16H,10-13,15H2,1-2H3,(H,34,35)(H2,29,30,31,32)
• InChIKey: OSVHAJNGZCDBGV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	4.12
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 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid (CID 139290997) is 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid is CN(c1cccc(CNc2nc(Nc3ccc(OCCOCCC(=O)O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid?

The InChIKey is OSVHAJNGZCDBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O6S/c1-33(40(2,36)37)19-5-3-4-17(14-19)15-29-23-21(25(26,27)28)16-30-24(32-23)31-18-6-8-20(9-7-18)39-13-12-38-11-10-22(34)35/h3-9,14,16H,10-13,15H2,1-2H3,(H,34,35)(H2,29,30,31,32).

What are the key properties of 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid?

3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid has a molecular weight of 583.59 g/mol, XLogP of 4.12, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid is sourced from PubChem (CID 139290997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).