3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H12FN5O — CID 58269199

IUPAC3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C13H12FN5O/c1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-8(14)9(5-7)20-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyRWTKMIBZGLQQND-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.76
Rot. Bonds2

About 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58269199) has the molecular formula C13H12FN5O and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58269199
Molecular FormulaC13H12FN5O
Molecular Weight273.27 g/mol
Exact Mass273.10
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C13H12FN5O/c1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-8(14)9(5-7)20-2/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyRWTKMIBZGLQQND-UHFFFAOYSA-N
XLogP1.76
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 58269199) is 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C)c3ncnc(N)c23)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RWTKMIBZGLQQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O/c1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-8(14)9(5-7)20-2/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 273.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58269199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).