[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

C23H20FN5O3 — CID 27028187

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
SMILESNc1nc(COC(=O)Cc2coc3cc4c(cc23)CCC4)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H20FN5O3/c24-16-4-6-17(7-5-16)26-23-28-20(27-22(25)29-23)12-32-21(30)10-15-11-31-19-9-14-3-1-2-13(14)8-18(15)19/h4-9,11H,1-3,10,12H2,(H3,25,26,27,28,29)
InChIKeyLJECCTGADFOQFC-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.86
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (PubChem CID 27028187) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
PubChem CID27028187
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
SMILESNc1nc(COC(=O)Cc2coc3cc4c(cc23)CCC4)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H20FN5O3/c24-16-4-6-17(7-5-16)26-23-28-20(27-22(25)29-23)12-32-21(30)10-15-11-31-19-9-14-3-1-2-13(14)8-18(15)19/h4-9,11H,1-3,10,12H2,(H3,25,26,27,28,29)
InChIKeyLJECCTGADFOQFC-UHFFFAOYSA-N
XLogP3.86
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.86
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 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (CID 27028187) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is Nc1nc(COC(=O)Cc2coc3cc4c(cc23)CCC4)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The InChIKey is LJECCTGADFOQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-16-4-6-17(7-5-16)26-23-28-20(27-22(25)29-23)12-32-21(30)10-15-11-31-19-9-14-3-1-2-13(14)8-18(15)19/h4-9,11H,1-3,10,12H2,(H3,25,26,27,28,29).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate has a molecular weight of 433.44 g/mol, XLogP of 3.86, 6 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 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is sourced from PubChem (CID 27028187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).