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

C22H17FN6O2 — CID 58515078

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc21
InChIInChI=1S/C22H17FN6O2/c1-28-17-5-3-2-4-12(17)6-14(22(28)31)10-29-21-18(20(24)25-11-26-21)19(27-29)13-7-15(23)9-16(30)8-13/h2-9,11,30H,10H2,1H3,(H2,24,25,26)
InChIKeyOUCOIXKOMHTOMT-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.82
Rot. Bonds3

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one (PubChem CID 58515078) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one
PubChem CID58515078
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc21
InChIInChI=1S/C22H17FN6O2/c1-28-17-5-3-2-4-12(17)6-14(22(28)31)10-29-21-18(20(24)25-11-26-21)19(27-29)13-7-15(23)9-16(30)8-13/h2-9,11,30H,10H2,1H3,(H2,24,25,26)
InChIKeyOUCOIXKOMHTOMT-UHFFFAOYSA-N
XLogP2.82
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Pik-294
CID 24905149
RV6153
CID 86268622
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
2-{[4-Amino-3-(3-Fluoro-4-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 135566371
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905302
5-(4-amino-1-(3-methylcyclopentyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905315
2-Amino-5-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 24905252
5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905280
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol
CID 24905342
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 52913308

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-methylquinolin-2-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one (CID 58515078) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-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-methylquinolin-2-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one is Cn1c(=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-methylquinolin-2-one?
The InChIKey is OUCOIXKOMHTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-28-17-5-3-2-4-12(17)6-14(22(28)31)10-29-21-18(20(24)25-11-26-21)19(27-29)13-7-15(23)9-16(30)8-13/h2-9,11,30H,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-methylquinolin-2-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylquinolin-2-one has a molecular weight of 416.42 g/mol, XLogP of 2.82, 3 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-methylquinolin-2-one is sourced from PubChem (CID 58515078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).