1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide

C21H24N8O2S — CID 122290530

IUPAC1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
SMILESCCn1nc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)c1C
InChIInChI=1S/C21H24N8O2S/c1-5-28-15(3)21(14(2)26-28)32(30,31)27-18-9-7-17(8-10-18)25-19-13-20(24-16(4)23-19)29-12-6-11-22-29/h6-13,27H,5H2,1-4H3,(H,23,24,25)
InChIKeyCGWPVHBTOFELHI-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.35
Rot. Bonds7

About 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide

1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide (PubChem CID 122290530) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
PubChem CID122290530
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
SMILESCCn1nc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)c1C
InChIInChI=1S/C21H24N8O2S/c1-5-28-15(3)21(14(2)26-28)32(30,31)27-18-9-7-17(8-10-18)25-19-13-20(24-16(4)23-19)29-12-6-11-22-29/h6-13,27H,5H2,1-4H3,(H,23,24,25)
InChIKeyCGWPVHBTOFELHI-UHFFFAOYSA-N
XLogP3.35
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072880
3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122322126
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122
4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 71688203
1,3,5-trimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyrazole-4-sulfonamide
CID 122317325
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
1-ethyl-2-methyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]imidazole-4-sulfonamide
CID 122310282
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide (CID 122290530) is 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide is CCn1nc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)c1C.
What is the InChIKey of 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide?
The InChIKey is CGWPVHBTOFELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-5-28-15(3)21(14(2)26-28)32(30,31)27-18-9-7-17(8-10-18)25-19-13-20(24-16(4)23-19)29-12-6-11-22-29/h6-13,27H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide?
1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide has a molecular weight of 452.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 122290530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).