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

C22H23FN6O4S — CID 55935436

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H23FN6O4S/c1-14-4-10-17(11-5-14)34(31,32)29-12-2-3-18(29)20(30)33-13-19-26-21(24)28-22(27-19)25-16-8-6-15(23)7-9-16/h4-11,18H,2-3,12-13H2,1H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyPMVQHQPIDGBEKK-SFHVURJKSA-N
MW486.53 g/mol
LogP2.54
Rot. Bonds7

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55935436) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55935436
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H23FN6O4S/c1-14-4-10-17(11-5-14)34(31,32)29-12-2-3-18(29)20(30)33-13-19-26-21(24)28-22(27-19)25-16-8-6-15(23)7-9-16/h4-11,18H,2-3,12-13H2,1H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyPMVQHQPIDGBEKK-SFHVURJKSA-N
XLogP2.54
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.54
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 (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55935436) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=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 (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PMVQHQPIDGBEKK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-14-4-10-17(11-5-14)34(31,32)29-12-2-3-18(29)20(30)33-13-19-26-21(24)28-22(27-19)25-16-8-6-15(23)7-9-16/h4-11,18H,2-3,12-13H2,1H3,(H3,24,25,26,27,28)/t18-/m0/s1.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 2.54, 7 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 (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55935436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).