3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one

C23H19FN6O2 — CID 58515174

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one
SMILESCCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc21
InChIInChI=1S/C23H19FN6O2/c1-2-29-18-6-4-3-5-13(18)7-15(23(29)32)11-30-22-19(21(25)26-12-27-22)20(28-30)14-8-16(24)10-17(31)9-14/h3-10,12,31H,2,11H2,1H3,(H2,25,26,27)
InChIKeyHEJDFZDZGYNSIN-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.30
Rot. Bonds4

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one (PubChem CID 58515174) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one
PubChem CID58515174
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one
SMILESCCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc21
InChIInChI=1S/C23H19FN6O2/c1-2-29-18-6-4-3-5-13(18)7-15(23(29)32)11-30-22-19(21(25)26-12-27-22)20(28-30)14-8-16(24)10-17(31)9-14/h3-10,12,31H,2,11H2,1H3,(H2,25,26,27)
InChIKeyHEJDFZDZGYNSIN-UHFFFAOYSA-N
XLogP3.30
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one (CID 58515174) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one is CCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc21.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one?
The InChIKey is HEJDFZDZGYNSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-2-29-18-6-4-3-5-13(18)7-15(23(29)32)11-30-22-19(21(25)26-12-27-22)20(28-30)14-8-16(24)10-17(31)9-14/h3-10,12,31H,2,11H2,1H3,(H2,25,26,27).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one has a molecular weight of 430.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinolin-2-one is sourced from PubChem (CID 58515174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).