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

C25H28FN5O5 — CID 142682926

IUPAC2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H28FN5O5/c1-25(2,21(32)33)36-20-11-9-19(10-12-20)34-13-14-35-24-30-22(29-23(31-24)28-18-7-8-18)27-15-16-3-5-17(26)6-4-16/h3-6,9-12,18H,7-8,13-15H2,1-2H3,(H,32,33)(H2,27,28,29,30,31)
InChIKeyWAAKJPIVERQJFK-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.90
Rot. Bonds13

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

2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682926) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682926
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H28FN5O5/c1-25(2,21(32)33)36-20-11-9-19(10-12-20)34-13-14-35-24-30-22(29-23(31-24)28-18-7-8-18)27-15-16-3-5-17(26)6-4-16/h3-6,9-12,18H,7-8,13-15H2,1-2H3,(H,32,33)(H2,27,28,29,30,31)
InChIKeyWAAKJPIVERQJFK-UHFFFAOYSA-N
XLogP3.90
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682926) is 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is WAAKJPIVERQJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-25(2,21(32)33)36-20-11-9-19(10-12-20)34-13-14-35-24-30-22(29-23(31-24)28-18-7-8-18)27-15-16-3-5-17(26)6-4-16/h3-6,9-12,18H,7-8,13-15H2,1-2H3,(H,32,33)(H2,27,28,29,30,31).
What are the key properties of 2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 497.53 g/mol, XLogP of 3.90, 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-(cyclopropylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).