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

C20H28N6O4S2 — CID 122333911

IUPACmethyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C20H28N6O4S2/c1-15-14-17(24-7-5-23(2)6-8-24)22-20(21-15)25-9-11-26(12-10-25)32(28,29)16-4-13-31-18(16)19(27)30-3/h4,13-14H,5-12H2,1-3H3
InChIKeyKYDFHQZPDBPCEN-UHFFFAOYSA-N
MW480.62 g/mol
LogP0.90
Rot. Bonds5

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

methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 122333911) has the molecular formula C20H28N6O4S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID122333911
Molecular FormulaC20H28N6O4S2
Molecular Weight480.62 g/mol
Exact Mass480.16
IUPAC Namemethyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C20H28N6O4S2/c1-15-14-17(24-7-5-23(2)6-8-24)22-20(21-15)25-9-11-26(12-10-25)32(28,29)16-4-13-31-18(16)19(27)30-3/h4,13-14H,5-12H2,1-3H3
InChIKeyKYDFHQZPDBPCEN-UHFFFAOYSA-N
XLogP0.90
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122341188
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122340909
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122339369
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 27478059
methyl 3-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 3709247
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122337614
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 44826825
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 122333911) is methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCN(C)CC3)n2)CC1.
What is the InChIKey of methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is KYDFHQZPDBPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S2/c1-15-14-17(24-7-5-23(2)6-8-24)22-20(21-15)25-9-11-26(12-10-25)32(28,29)16-4-13-31-18(16)19(27)30-3/h4,13-14H,5-12H2,1-3H3.
What are the key properties of methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 122333911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).