3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C23H20N6S — CID 10112363

IUPAC3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C#N)cc2C)n1
InChIInChI=1S/C23H20N6S/c1-15-13-17(14-24)9-10-19(15)26-23-25-12-11-20(27-23)21-16(2)29(28-22(21)30-3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,25,26,27)
InChIKeyUYZCKOVIYCVXAT-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.28
Rot. Bonds5

About 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 10112363) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID10112363
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC Name3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C#N)cc2C)n1
InChIInChI=1S/C23H20N6S/c1-15-13-17(14-24)9-10-19(15)26-23-25-12-11-20(27-23)21-16(2)29(28-22(21)30-3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,25,26,27)
InChIKeyUYZCKOVIYCVXAT-UHFFFAOYSA-N
XLogP5.28
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
CID 10201303
3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 70318395
4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 10112610
2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10203902
4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
CID 10182713
N-(2,4-dimethylphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347083
5-methyl-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenylpyrazole-3-carboxamide
CID 59198124
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714
N-(3-cyanophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314747
4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112898145
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 10112363) is 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is CSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C#N)cc2C)n1.
What is the InChIKey of 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UYZCKOVIYCVXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6S/c1-15-13-17(14-24)9-10-19(15)26-23-25-12-11-20(27-23)21-16(2)29(28-22(21)30-3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,25,26,27).
What are the key properties of 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 412.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).