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

C25H27F2N5O5 — CID 142682947

IUPAC2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3cc(F)ccc3F)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H27F2N5O5/c1-25(2,21(33)34)37-19-8-6-18(7-9-19)35-11-12-36-24-31-22(30-23(32-24)29-17-4-5-17)28-14-15-13-16(26)3-10-20(15)27/h3,6-10,13,17H,4-5,11-12,14H2,1-2H3,(H,33,34)(H2,28,29,30,31,32)
InChIKeyIJACQAANZWDOHV-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.04
Rot. Bonds13

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

2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682947) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682947
Molecular FormulaC25H27F2N5O5
Molecular Weight515.52 g/mol
Exact Mass515.20
IUPAC Name2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3cc(F)ccc3F)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C25H27F2N5O5/c1-25(2,21(33)34)37-19-8-6-18(7-9-19)35-11-12-36-24-31-22(30-23(32-24)29-17-4-5-17)28-14-15-13-16(26)3-10-20(15)27/h3,6-10,13,17H,4-5,11-12,14H2,1-2H3,(H,33,34)(H2,28,29,30,31,32)
InChIKeyIJACQAANZWDOHV-UHFFFAOYSA-N
XLogP4.04
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.04
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-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682947) is 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3cc(F)ccc3F)nc(NC3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is IJACQAANZWDOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c1-25(2,21(33)34)37-19-8-6-18(7-9-19)35-11-12-36-24-31-22(30-23(32-24)29-17-4-5-17)28-14-15-13-16(26)3-10-20(15)27/h3,6-10,13,17H,4-5,11-12,14H2,1-2H3,(H,33,34)(H2,28,29,30,31,32).
What are the key properties of 2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-(cyclopropylamino)-6-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 515.52 g/mol, XLogP of 4.04, 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-[(2,5-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).