N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine

C22H20FN5S — CID 10201303

IUPACN-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2cccc(F)c2C)n1
InChIInChI=1S/C22H20FN5S/c1-14-17(23)10-7-11-18(14)25-22-24-13-12-19(26-22)20-15(2)28(27-21(20)29-3)16-8-5-4-6-9-16/h4-13H,1-3H3,(H,24,25,26)
InChIKeyWGBPBZCFQPVEMT-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.55
Rot. Bonds5

About N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine

N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 10201303) has the molecular formula C22H20FN5S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID10201303
Molecular FormulaC22H20FN5S
Molecular Weight405.50 g/mol
Exact Mass405.14
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2cccc(F)c2C)n1
InChIInChI=1S/C22H20FN5S/c1-14-17(23)10-7-11-18(14)25-22-24-13-12-19(26-22)20-15(2)28(27-21(20)29-3)16-8-5-4-6-9-16/h4-13H,1-3H3,(H,24,25,26)
InChIKeyWGBPBZCFQPVEMT-UHFFFAOYSA-N
XLogP5.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10112363
4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 10112610
4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
CID 10182713
2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10203902
4-(2,6-difluorophenyl)-N-methylpyrimidin-2-amine
CID 63550141
N-(2,3-dimethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898456
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
CID 46982759
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
N-(2,3-dimethylphenyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 14347046
4-[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 66503231
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
N-(2,4-dichlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
CID 66502909

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine (CID 10201303) is N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine is CSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2cccc(F)c2C)n1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is WGBPBZCFQPVEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5S/c1-14-17(23)10-7-11-18(14)25-22-24-13-12-19(26-22)20-15(2)28(27-21(20)29-3)16-8-5-4-6-9-16/h4-13H,1-3H3,(H,24,25,26).
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine?
N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 405.50 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 10201303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).