[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C24H34N6O — CID 156595851

IUPAC[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChIInChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3
InChIKeyYHWDDYZFKUHHMW-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.39
Rot. Bonds4

About [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 156595851) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID156595851
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChIInChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3
InChIKeyYHWDDYZFKUHHMW-UHFFFAOYSA-N
XLogP3.39
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71288499
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
CID 138857397
5-Amino-3-(2-amino-1-methylbenzimidazol-5-yl)-1-tert-butylpyrazole-4-carboxamide
CID 76321195
6-[1-Benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-2,4-dimethylpyridazin-3-one
CID 117891931
US11345681, Example 7
CID 162381041
1-[[5-Methyl-2-[2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 71549134
7-Benzyl-8-(3,5-dimethyl-pyrazol-1-yl)-3-methyl-3,7-dihydro-purine-2,6-dione
CID 645674
8-(3,5-Dimethyl-pyrazol-1-yl)-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 649761
3-isobutyl-11-pentyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
CID 661774
11-phenethyl-3-propyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
CID 663941
11-butyl-3-isopentyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
CID 663965

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 156595851) is [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1.
What is the InChIKey of [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is YHWDDYZFKUHHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3.
What are the key properties of [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 422.58 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 156595851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).