2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C21H22N8O — CID 70703750

IUPAC2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C21H22N8O/c1-16-24-19(13-20(25-16)29-8-4-7-23-29)26-9-11-27(12-10-26)21(30)14-28-15-22-17-5-2-3-6-18(17)28/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVQYLKYUEAAJCDF-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.67
Rot. Bonds4

About 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 70703750) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID70703750
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C21H22N8O/c1-16-24-19(13-20(25-16)29-8-4-7-23-29)26-9-11-27(12-10-26)21(30)14-28-15-22-17-5-2-3-6-18(17)28/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVQYLKYUEAAJCDF-UHFFFAOYSA-N
XLogP1.67
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337820
3-(4-methoxyphenyl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337730
3-cyclohexyl-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56699807
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 122337670
2-(benzimidazol-1-yl)-1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121054075
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337698
6-methyl-3-[2-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122332650
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
2-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxy-1-pyrrolidin-1-ylethanone
CID 71799658
(6-methoxy-3-pyridinyl)-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337826
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 70703750) is 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is VQYLKYUEAAJCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-16-24-19(13-20(25-16)29-8-4-7-23-29)26-9-11-27(12-10-26)21(30)14-28-15-22-17-5-2-3-6-18(17)28/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 402.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70703750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).