6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

C20H15F3N6O2 — CID 59646025

IUPAC6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2cnc3c(C(F)(F)F)ncnc32)n1
InChIInChI=1S/C20H15F3N6O2/c1-19(2,12-6-3-5-11(27-12)18(30)31)13-7-4-8-14(28-13)29-10-26-15-16(20(21,22)23)24-9-25-17(15)29/h3-10H,1-2H3,(H,30,31)
InChIKeyZRJVGYAJPWLJGZ-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.65
Rot. Bonds4

About 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59646025) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
PubChem CID59646025
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2cnc3c(C(F)(F)F)ncnc32)n1
InChIInChI=1S/C20H15F3N6O2/c1-19(2,12-6-3-5-11(27-12)18(30)31)13-7-4-8-14(28-13)29-10-26-15-16(20(21,22)23)24-9-25-17(15)29/h3-10H,1-2H3,(H,30,31)
InChIKeyZRJVGYAJPWLJGZ-UHFFFAOYSA-N
XLogP3.65
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-[[6-(Dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
CID 5271733
3-[[6-(Dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
CID 5271751
US10087188, Example 29
CID 121455807
5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxylic acid
CID 123133235
8-Methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436492
6,8-Dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436496
6-Cyclohexyl-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436497
8-Methyl-6-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436514
6-Benzyl-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436515
8,12-Dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436521
6,8,12-Trimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436522

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (CID 59646025) is 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2cnc3c(C(F)(F)F)ncnc32)n1.
What is the InChIKey of 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is ZRJVGYAJPWLJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-19(2,12-6-3-5-11(27-12)18(30)31)13-7-4-8-14(28-13)29-10-26-15-16(20(21,22)23)24-9-25-17(15)29/h3-10H,1-2H3,(H,30,31).
What are the key properties of 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 428.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).