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

C22H18FN7O2 — CID 58515145

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2ccccc21
InChIInChI=1S/C22H18FN7O2/c1-2-29-17-6-4-3-5-15(17)27-16(22(29)32)10-30-21-18(20(24)25-11-26-21)19(28-30)12-7-13(23)9-14(31)8-12/h3-9,11,31H,2,10H2,1H3,(H2,24,25,26)
InChIKeyHONDRIIGSRQLAA-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.70
Rot. Bonds4

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one (PubChem CID 58515145) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one
PubChem CID58515145
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one
SMILESCCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2ccccc21
InChIInChI=1S/C22H18FN7O2/c1-2-29-17-6-4-3-5-15(17)27-16(22(29)32)10-30-21-18(20(24)25-11-26-21)19(28-30)12-7-13(23)9-14(31)8-12/h3-9,11,31H,2,10H2,1H3,(H2,24,25,26)
InChIKeyHONDRIIGSRQLAA-UHFFFAOYSA-N
XLogP2.70
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-ethylquinoxalin-2-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one (CID 58515145) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-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-ethylquinoxalin-2-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one is CCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2ccccc21.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one?
The InChIKey is HONDRIIGSRQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c1-2-29-17-6-4-3-5-15(17)27-16(22(29)32)10-30-21-18(20(24)25-11-26-21)19(28-30)12-7-13(23)9-14(31)8-12/h3-9,11,31H,2,10H2,1H3,(H2,24,25,26).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-ethylquinoxalin-2-one has a molecular weight of 431.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-ethylquinoxalin-2-one is sourced from PubChem (CID 58515145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).