2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

C14H15F3N6S — CID 135374812

IUPAC2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H15F3N6S/c1-8-10(6-23(22-8)13(2,3)7-18)20-12-19-5-9(14(15,16)17)11(21-12)24-4/h5-6H,1-4H3,(H,19,20,21)
InChIKeyPJIDYTUZMPOBNO-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.72
Rot. Bonds4

About 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 135374812) has the molecular formula C14H15F3N6S and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID135374812
Molecular FormulaC14H15F3N6S
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H15F3N6S/c1-8-10(6-23(22-8)13(2,3)7-18)20-12-19-5-9(14(15,16)17)11(21-12)24-4/h5-6H,1-4H3,(H,19,20,21)
InChIKeyPJIDYTUZMPOBNO-UHFFFAOYSA-N
XLogP3.72
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (CID 135374812) is 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is CSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is PJIDYTUZMPOBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6S/c1-8-10(6-23(22-8)13(2,3)7-18)20-12-19-5-9(14(15,16)17)11(21-12)24-4/h5-6H,1-4H3,(H,19,20,21).
What are the key properties of 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 356.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-4-[[4-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 135374812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).