methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

C19H22N6O4S2 — CID 122337614

IUPACmethyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(-n3nc(C)cc3C)ncn2)CC1
InChIInChI=1S/C19H22N6O4S2/c1-13-10-14(2)25(22-13)17-11-16(20-12-21-17)23-5-7-24(8-6-23)31(27,28)15-4-9-30-18(15)19(26)29-3/h4,9-12H,5-8H2,1-3H3
InChIKeyNCZBRKOYLMXIED-UHFFFAOYSA-N
MW462.56 g/mol
LogP1.64
Rot. Bonds5

About methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 122337614) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID122337614
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Namemethyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(-n3nc(C)cc3C)ncn2)CC1
InChIInChI=1S/C19H22N6O4S2/c1-13-10-14(2)25(22-13)17-11-16(20-12-21-17)23-5-7-24(8-6-23)31(27,28)15-4-9-30-18(15)19(26)29-3/h4,9-12H,5-8H2,1-3H3
InChIKeyNCZBRKOYLMXIED-UHFFFAOYSA-N
XLogP1.64
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122339369
methyl 3-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122341188
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072478
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072487
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122340909
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493
methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122333911
methyl 3-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 3709247
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072489
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 122337614) is methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(-n3nc(C)cc3C)ncn2)CC1.
What is the InChIKey of methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is NCZBRKOYLMXIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-13-10-14(2)25(22-13)17-11-16(20-12-21-17)23-5-7-24(8-6-23)31(27,28)15-4-9-30-18(15)19(26)29-3/h4,9-12H,5-8H2,1-3H3.
What are the key properties of methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 462.56 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 122337614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).