[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate

C22H19FN6O2 — CID 27275070

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate
SMILESNc1nc(COC(=O)CCc2ccc3ccccc3n2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN6O2/c23-15-6-9-17(10-7-15)26-22-28-19(27-21(24)29-22)13-31-20(30)12-11-16-8-5-14-3-1-2-4-18(14)25-16/h1-10H,11-13H2,(H3,24,26,27,28,29)
InChIKeyFNBXNBZLDSSKLB-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.56
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate (PubChem CID 27275070) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate
PubChem CID27275070
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate
SMILESNc1nc(COC(=O)CCc2ccc3ccccc3n2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN6O2/c23-15-6-9-17(10-7-15)26-22-28-19(27-21(24)29-22)13-31-20(30)12-11-16-8-5-14-3-1-2-4-18(14)25-16/h1-10H,11-13H2,(H3,24,26,27,28,29)
InChIKeyFNBXNBZLDSSKLB-UHFFFAOYSA-N
XLogP3.56
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate (CID 27275070) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate is Nc1nc(COC(=O)CCc2ccc3ccccc3n2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate?
The InChIKey is FNBXNBZLDSSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-15-6-9-17(10-7-15)26-22-28-19(27-21(24)29-22)13-31-20(30)12-11-16-8-5-14-3-1-2-4-18(14)25-16/h1-10H,11-13H2,(H3,24,26,27,28,29).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate has a molecular weight of 418.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 27275070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).