4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

C22H23FN8O4S — CID 122701204

IUPAC4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)N[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C22H23FN8O4S/c1-13-8-15(10-24-9-13)21-27-28-22(31(21)19-17(34-3)6-5-7-18(19)35-4)30-36(32,33)29-14(2)20-25-11-16(23)12-26-20/h5-12,14,29H,1-4H3,(H,28,30)/t14-/m0/s1
InChIKeyVDOKMSUJKKQSQF-AWEZNQCLSA-N
MW514.54 g/mol
LogP2.59
Rot. Bonds9

About 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 122701204) has the molecular formula C22H23FN8O4S and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
PubChem CID122701204
Molecular FormulaC22H23FN8O4S
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC Name4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)N[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C22H23FN8O4S/c1-13-8-15(10-24-9-13)21-27-28-22(31(21)19-17(34-3)6-5-7-18(19)35-4)30-36(32,33)29-14(2)20-25-11-16(23)12-26-20/h5-12,14,29H,1-4H3,(H,28,30)/t14-/m0/s1
InChIKeyVDOKMSUJKKQSQF-AWEZNQCLSA-N
XLogP2.59
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
CID 122702728
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 126560522
(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122702464
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine (CID 122701204) is 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NS(=O)(=O)N[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
The InChIKey is VDOKMSUJKKQSQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN8O4S/c1-13-8-15(10-24-9-13)21-27-28-22(31(21)19-17(34-3)6-5-7-18(19)35-4)30-36(32,33)29-14(2)20-25-11-16(23)12-26-20/h5-12,14,29H,1-4H3,(H,28,30)/t14-/m0/s1.
What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine?
4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 514.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 122701204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).