5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide

C16H19BrN6O2S2 — CID 122290263

IUPAC5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)s3)nc(C)n2)n1
InChIInChI=1S/C16H19BrN6O2S2/c1-10-8-11(2)23(22-10)15-9-14(20-12(3)21-15)18-6-7-19-27(24,25)16-5-4-13(17)26-16/h4-5,8-9,19H,6-7H2,1-3H3,(H,18,20,21)
InChIKeyKWAMCPAAQIPVLK-UHFFFAOYSA-N
MW471.41 g/mol
LogP2.80
Rot. Bonds7

About 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide

5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 122290263) has the molecular formula C16H19BrN6O2S2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
PubChem CID122290263
Molecular FormulaC16H19BrN6O2S2
Molecular Weight471.41 g/mol
Exact Mass470.02
IUPAC Name5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)s3)nc(C)n2)n1
InChIInChI=1S/C16H19BrN6O2S2/c1-10-8-11(2)23(22-10)15-9-14(20-12(3)21-15)18-6-7-19-27(24,25)16-5-4-13(17)26-16/h4-5,8-9,19H,6-7H2,1-3H3,(H,18,20,21)
InChIKeyKWAMCPAAQIPVLK-UHFFFAOYSA-N
XLogP2.80
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122290294
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122290270
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122290259
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 122290271
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122290309
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121072647
N-[[5-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122293252
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethylbenzamide
CID 121072362
N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122308770
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 50947543
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide (CID 122290263) is 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)s3)nc(C)n2)n1.
What is the InChIKey of 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is KWAMCPAAQIPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2S2/c1-10-8-11(2)23(22-10)15-9-14(20-12(3)21-15)18-6-7-19-27(24,25)16-5-4-13(17)26-16/h4-5,8-9,19H,6-7H2,1-3H3,(H,18,20,21).
What are the key properties of 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 471.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122290263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).