1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C11H9F3N6S — CID 75431695

IUPAC1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3nc(C(F)(F)F)cs3)ncnc21
InChIInChI=1S/C11H9F3N6S/c1-20-10-6(2-18-20)9(16-5-17-10)15-3-8-19-7(4-21-8)11(12,13)14/h2,4-5H,3H2,1H3,(H,15,16,17)
InChIKeyXLKNXPHWFHTLEX-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.45
Rot. Bonds3

About 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 75431695) has the molecular formula C11H9F3N6S and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID75431695
Molecular FormulaC11H9F3N6S
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC Name1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3nc(C(F)(F)F)cs3)ncnc21
InChIInChI=1S/C11H9F3N6S/c1-20-10-6(2-18-20)9(16-5-17-10)15-3-8-19-7(4-21-8)11(12,13)14/h2,4-5H,3H2,1H3,(H,15,16,17)
InChIKeyXLKNXPHWFHTLEX-UHFFFAOYSA-N
XLogP2.45
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 75431695) is 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3nc(C(F)(F)F)cs3)ncnc21.
What is the InChIKey of 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XLKNXPHWFHTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S/c1-20-10-6(2-18-20)9(16-5-17-10)15-3-8-19-7(4-21-8)11(12,13)14/h2,4-5H,3H2,1H3,(H,15,16,17).
What are the key properties of 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 314.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 75431695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).