4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

C17H12FN5O — CID 110434974

IUPAC4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1
InChIInChI=1S/C17H12FN5O/c18-11-2-1-3-13(8-11)23-17-15(9-21-23)16(19-10-20-17)22-12-4-6-14(24)7-5-12/h1-10,24H,(H,19,20,22)
InChIKeyGIEHKHPEIHRLOQ-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.40
Rot. Bonds3

About 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (PubChem CID 110434974) has the molecular formula C17H12FN5O and a molecular weight of 321.32 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
PubChem CID110434974
Molecular FormulaC17H12FN5O
Molecular Weight321.32 g/mol
Exact Mass321.10
IUPAC Name4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1
InChIInChI=1S/C17H12FN5O/c18-11-2-1-3-13(8-11)23-17-15(9-21-23)16(19-10-20-17)22-12-4-6-14(24)7-5-12/h1-10,24H,(H,19,20,22)
InChIKeyGIEHKHPEIHRLOQ-UHFFFAOYSA-N
XLogP3.40
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (CID 110434974) is 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is GIEHKHPEIHRLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O/c18-11-2-1-3-13(8-11)23-17-15(9-21-23)16(19-10-20-17)22-12-4-6-14(24)7-5-12/h1-10,24H,(H,19,20,22).
What are the key properties of 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 321.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 110434974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).