2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone

C23H28N6O2S — CID 55977263

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)c2C)n1
InChIInChI=1S/C23H28N6O2S/c1-14-12-15(2)25-23(24-14)29-18(5)19(17(4)26-29)13-21(30)27-8-10-28(11-9-27)22(31)20-7-6-16(3)32-20/h6-7,12H,8-11,13H2,1-5H3
InChIKeyQLHGEMVNJWVDJM-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55977263) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID55977263
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)c2C)n1
InChIInChI=1S/C23H28N6O2S/c1-14-12-15(2)25-23(24-14)29-18(5)19(17(4)26-29)13-21(30)27-8-10-28(11-9-27)22(31)20-7-6-16(3)32-20/h6-7,12H,8-11,13H2,1-5H3
InChIKeyQLHGEMVNJWVDJM-UHFFFAOYSA-N
XLogP2.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 56510980
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87030135
[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 100759265
4-[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 119216342
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 55975844
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975721
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
CID 60551588
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
N-cyclopropyl-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55596695

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 55977263) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone is Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(C(=O)c4ccc(C)s4)CC3)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is QLHGEMVNJWVDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14-12-15(2)25-23(24-14)29-18(5)19(17(4)26-29)13-21(30)27-8-10-28(11-9-27)22(31)20-7-6-16(3)32-20/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 452.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55977263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).