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

C17H21FN6O4S — CID 16607021

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H21FN6O4S/c1-29(26,27)24-8-6-11(7-9-24)15(25)28-10-14-21-16(19)23-17(22-14)20-13-4-2-12(18)3-5-13/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyKLYSGAMHBYKCGR-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.05
Rot. Bonds6

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16607021) has the molecular formula C17H21FN6O4S and a molecular weight of 424.46 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16607021
Molecular FormulaC17H21FN6O4S
Molecular Weight424.46 g/mol
Exact Mass424.13
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H21FN6O4S/c1-29(26,27)24-8-6-11(7-9-24)15(25)28-10-14-21-16(19)23-17(22-14)20-13-4-2-12(18)3-5-13/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyKLYSGAMHBYKCGR-UHFFFAOYSA-N
XLogP1.05
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate (CID 16607021) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is KLYSGAMHBYKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O4S/c1-29(26,27)24-8-6-11(7-9-24)15(25)28-10-14-21-16(19)23-17(22-14)20-13-4-2-12(18)3-5-13/h2-5,11H,6-10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16607021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).