3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C12H11FN6O — CID 154081353

IUPAC3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(F)cc(-c2[nH]nc3nc(N)nc(N)c23)c1
InChIInChI=1S/C12H11FN6O/c1-20-7-3-5(2-6(13)4-7)9-8-10(14)16-12(15)17-11(8)19-18-9/h2-4H,1H3,(H5,14,15,16,17,18,19)
InChIKeyLMIASHYGPKGVFV-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.33
Rot. Bonds2

About 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 154081353) has the molecular formula C12H11FN6O and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID154081353
Molecular FormulaC12H11FN6O
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(F)cc(-c2[nH]nc3nc(N)nc(N)c23)c1
InChIInChI=1S/C12H11FN6O/c1-20-7-3-5(2-6(13)4-7)9-8-10(14)16-12(15)17-11(8)19-18-9/h2-4H,1H3,(H5,14,15,16,17,18,19)
InChIKeyLMIASHYGPKGVFV-UHFFFAOYSA-N
XLogP1.33
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 154081353) is 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1cc(F)cc(-c2[nH]nc3nc(N)nc(N)c23)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is LMIASHYGPKGVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O/c1-20-7-3-5(2-6(13)4-7)9-8-10(14)16-12(15)17-11(8)19-18-9/h2-4H,1H3,(H5,14,15,16,17,18,19).
What are the key properties of 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 274.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 154081353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).