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

C15H18F3N7 — CID 69085121

IUPAC2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H18F3N7/c1-5-20-12-10(15(16,17)18)6-21-13(23-12)22-11-7-25(24-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)
InChIKeyLLHSNKOYJIQVNT-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.43
Rot. Bonds5

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

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 69085121) has the molecular formula C15H18F3N7 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID69085121
Molecular FormulaC15H18F3N7
Molecular Weight353.35 g/mol
Exact Mass353.16
IUPAC Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H18F3N7/c1-5-20-12-10(15(16,17)18)6-21-13(23-12)22-11-7-25(24-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)
InChIKeyLLHSNKOYJIQVNT-UHFFFAOYSA-N
XLogP3.43
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(ethylamino)-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-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 69085121) is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is CCNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is LLHSNKOYJIQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7/c1-5-20-12-10(15(16,17)18)6-21-13(23-12)22-11-7-25(24-9(11)2)14(3,4)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 353.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 69085121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).