3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H31FN6O4 — CID 25177495

IUPAC3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C26H31FN6O4/c1-3-36-22(23(34)35)16-17-4-12-21(13-5-17)37-15-14-33(2)26-31-24(28-19-8-6-18(27)7-9-19)30-25(32-26)29-20-10-11-20/h4-9,12-13,20,22H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyMNZRLUHGXYOSIN-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.88
Rot. Bonds14

About 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 25177495) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID25177495
Molecular FormulaC26H31FN6O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC Name3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C26H31FN6O4/c1-3-36-22(23(34)35)16-17-4-12-21(13-5-17)37-15-14-33(2)26-31-24(28-19-8-6-18(27)7-9-19)30-25(32-26)29-20-10-11-20/h4-9,12-13,20,22H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyMNZRLUHGXYOSIN-UHFFFAOYSA-N
XLogP3.88
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 25177495) is 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MNZRLUHGXYOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-3-36-22(23(34)35)16-17-4-12-21(13-5-17)37-15-14-33(2)26-31-24(28-19-8-6-18(27)7-9-19)30-25(32-26)29-20-10-11-20/h4-9,12-13,20,22H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32).
What are the key properties of 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 510.57 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25177495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).