2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C15H17F3N6S — CID 135375053

IUPAC2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H17F3N6S/c1-5-25-12-10(15(16,17)18)6-20-13(22-12)21-11-7-24(23-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H,20,21,22)
InChIKeyKJQBWAFLJUWKIS-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 135375053) has the molecular formula C15H17F3N6S and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID135375053
Molecular FormulaC15H17F3N6S
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H17F3N6S/c1-5-25-12-10(15(16,17)18)6-20-13(22-12)21-11-7-24(23-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H,20,21,22)
InChIKeyKJQBWAFLJUWKIS-UHFFFAOYSA-N
XLogP4.11
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 135375053) is 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is CCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is KJQBWAFLJUWKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6S/c1-5-25-12-10(15(16,17)18)6-20-13(22-12)21-11-7-24(23-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 370.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 135375053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).