6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane

C21H20F2N4OS — CID 143415053

IUPAC6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane
SMILESCC.CSc1ccc(C)c(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c1
InChIInChI=1S/C19H14F2N4OS.C2H6/c1-10-3-5-12(27-2)8-13(10)17-14-9-22-19(23-18(14)25-24-17)26-16-6-4-11(20)7-15(16)21;1-2/h3-9H,1-2H3,(H,22,23,24,25);1-2H3
InChIKeySJPXUCGGHLINSK-UHFFFAOYSA-N
MW414.48 g/mol
LogP6.15
Rot. Bonds4

About 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane

6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane (PubChem CID 143415053) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane
PubChem CID143415053
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane
SMILESCC.CSc1ccc(C)c(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c1
InChIInChI=1S/C19H14F2N4OS.C2H6/c1-10-3-5-12(27-2)8-13(10)17-14-9-22-19(23-18(14)25-24-17)26-16-6-4-11(20)7-15(16)21;1-2/h3-9H,1-2H3,(H,22,23,24,25);1-2H3
InChIKeySJPXUCGGHLINSK-UHFFFAOYSA-N
XLogP6.15
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane?
The IUPAC name of 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane (CID 143415053) is 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane?
The canonical SMILES for 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane is CC.CSc1ccc(C)c(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane?
The InChIKey is SJPXUCGGHLINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS.C2H6/c1-10-3-5-12(27-2)8-13(10)17-14-9-22-19(23-18(14)25-24-17)26-16-6-4-11(20)7-15(16)21;1-2/h3-9H,1-2H3,(H,22,23,24,25);1-2H3.
What are the key properties of 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane?
6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane has a molecular weight of 414.48 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane is sourced from PubChem (CID 143415053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).