4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

C21H27FN6O4 — CID 31805923

IUPAC4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H27FN6O4/c1-21(2,3)32-20(30)28-10-8-13(9-11-28)17(29)31-12-16-25-18(23)27-19(26-16)24-15-6-4-14(22)5-7-15/h4-7,13H,8-12H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyYKVCCWLMSFHXQX-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.03
Rot. Bonds5

About 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 31805923) has the molecular formula C21H27FN6O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID31805923
Molecular FormulaC21H27FN6O4
Molecular Weight446.48 g/mol
Exact Mass446.21
IUPAC Name4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H27FN6O4/c1-21(2,3)32-20(30)28-10-8-13(9-11-28)17(29)31-12-16-25-18(23)27-19(26-16)24-15-6-4-14(22)5-7-15/h4-7,13H,8-12H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyYKVCCWLMSFHXQX-UHFFFAOYSA-N
XLogP3.03
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 31805923) is 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is YKVCCWLMSFHXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O4/c1-21(2,3)32-20(30)28-10-8-13(9-11-28)17(29)31-12-16-25-18(23)27-19(26-16)24-15-6-4-14(22)5-7-15/h4-7,13H,8-12H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 31805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).