3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C12H9F2N5O — CID 66580326

IUPAC3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(F)cc(-c2[nH]nc3ncnc(N)c23)cc1F
InChIInChI=1S/C12H9F2N5O/c1-20-10-6(13)2-5(3-7(10)14)9-8-11(15)16-4-17-12(8)19-18-9/h2-4H,1H3,(H3,15,16,17,18,19)
InChIKeySISLSRRYKSARJQ-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.89
Rot. Bonds2

About 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66580326) has the molecular formula C12H9F2N5O and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66580326
Molecular FormulaC12H9F2N5O
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(F)cc(-c2[nH]nc3ncnc(N)c23)cc1F
InChIInChI=1S/C12H9F2N5O/c1-20-10-6(13)2-5(3-7(10)14)9-8-11(15)16-4-17-12(8)19-18-9/h2-4H,1H3,(H3,15,16,17,18,19)
InChIKeySISLSRRYKSARJQ-UHFFFAOYSA-N
XLogP1.89
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53234528
3-fluoro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381068
3-[4-(1-methoxyethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 119069322
3-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 123666078
5-(4-fluorophenyl)-4-methoxy-1H-pyrazol-3-amine
CID 134439842
3-(2H-triazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381066
[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanol
CID 123607458
3-(1H-indazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 141364781
3-(2,3-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905255
3-(3-fluoro-5-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 154081353
3-N-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 11644425
3-(2-methyl-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 154131553

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 66580326) is 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1c(F)cc(-c2[nH]nc3ncnc(N)c23)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SISLSRRYKSARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O/c1-20-10-6(13)2-5(3-7(10)14)9-8-11(15)16-4-17-12(8)19-18-9/h2-4H,1H3,(H3,15,16,17,18,19).
What are the key properties of 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 277.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66580326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).