3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile

C23H22N6O — CID 112881144

IUPAC3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H22N6O/c1-17(30)28-10-12-29(13-11-28)22-15-21(25-20-9-5-6-18(14-20)16-24)26-23(27-22)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyRNUFAHTYMBAJME-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.43
Rot. Bonds4

About 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881144) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881144
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H22N6O/c1-17(30)28-10-12-29(13-11-28)22-15-21(25-20-9-5-6-18(14-20)16-24)26-23(27-22)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyRNUFAHTYMBAJME-UHFFFAOYSA-N
XLogP3.43
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854430
N-(3-cyanophenyl)-2-phenyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 112852927
1-[4-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112879786
1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
3-[[6-(4-acetylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109117337
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881144) is 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile is CC(=O)N1CCN(c2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RNUFAHTYMBAJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-17(30)28-10-12-29(13-11-28)22-15-21(25-20-9-5-6-18(14-20)16-24)26-23(27-22)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3,(H,25,26,27).
What are the key properties of 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).