[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C21H22F2N6O4S — CID 27262720

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H22F2N6O4S/c1-12(2)18(29-34(31,32)16-6-4-3-5-15(16)23)19(30)33-11-17-26-20(24)28-21(27-17)25-14-9-7-13(22)8-10-14/h3-10,12,18,29H,11H2,1-2H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyQVNZEKHUQLWMRT-SFHVURJKSA-N
MW492.51 g/mol
LogP2.52
Rot. Bonds9

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 27262720) has the molecular formula C21H22F2N6O4S and a molecular weight of 492.51 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID27262720
Molecular FormulaC21H22F2N6O4S
Molecular Weight492.51 g/mol
Exact Mass492.14
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H22F2N6O4S/c1-12(2)18(29-34(31,32)16-6-4-3-5-15(16)23)19(30)33-11-17-26-20(24)28-21(27-17)25-14-9-7-13(22)8-10-14/h3-10,12,18,29H,11H2,1-2H3,(H3,24,25,26,27,28)/t18-/m0/s1
InChIKeyQVNZEKHUQLWMRT-SFHVURJKSA-N
XLogP2.52
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 27262720) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is QVNZEKHUQLWMRT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N6O4S/c1-12(2)18(29-34(31,32)16-6-4-3-5-15(16)23)19(30)33-11-17-26-20(24)28-21(27-17)25-14-9-7-13(22)8-10-14/h3-10,12,18,29H,11H2,1-2H3,(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)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 492.51 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 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)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 27262720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).