3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile

C23H25N7O — CID 158426605

IUPAC3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile
SMILESCC(=O)N1CCN(c2cc(Cc3cccc(C#N)c3)nc(-n3nc(C)cc3C)n2)CC1
InChIInChI=1S/C23H25N7O/c1-16-11-17(2)30(27-16)23-25-21(13-19-5-4-6-20(12-19)15-24)14-22(26-23)29-9-7-28(8-10-29)18(3)31/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyHBCXTHHCDTYGCX-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.41
Rot. Bonds4

About 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile

3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile (PubChem CID 158426605) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile
PubChem CID158426605
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile
SMILESCC(=O)N1CCN(c2cc(Cc3cccc(C#N)c3)nc(-n3nc(C)cc3C)n2)CC1
InChIInChI=1S/C23H25N7O/c1-16-11-17(2)30(27-16)23-25-21(13-19-5-4-6-20(12-19)15-24)14-22(26-23)29-9-7-28(8-10-29)18(3)31/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyHBCXTHHCDTYGCX-UHFFFAOYSA-N
XLogP2.41
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 4974832
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158783336
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122339253
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol
CID 159444637
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122339228
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
CID 166544478
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile (CID 158426605) is 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile is CC(=O)N1CCN(c2cc(Cc3cccc(C#N)c3)nc(-n3nc(C)cc3C)n2)CC1.
What is the InChIKey of 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile?
The InChIKey is HBCXTHHCDTYGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-11-17(2)30(27-16)23-25-21(13-19-5-4-6-20(12-19)15-24)14-22(26-23)29-9-7-28(8-10-29)18(3)31/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile?
3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 158426605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).