3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one

C21H14ClFN6O2 — CID 144620511

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H14ClFN6O2/c22-15-3-1-2-10-5-13(27-21(31)16(10)15)8-29-20-17(19(24)25-9-26-20)18(28-29)11-4-12(23)7-14(30)6-11/h1-7,9,30H,8H2,(H,27,31)(H2,24,25,26)
InChIKeyASEPKYQZFQNJRA-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.46
Rot. Bonds3

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one (PubChem CID 144620511) has the molecular formula C21H14ClFN6O2 and a molecular weight of 436.83 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one
PubChem CID144620511
Molecular FormulaC21H14ClFN6O2
Molecular Weight436.83 g/mol
Exact Mass436.09
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H14ClFN6O2/c22-15-3-1-2-10-5-13(27-21(31)16(10)15)8-29-20-17(19(24)25-9-26-20)18(28-29)11-4-12(23)7-14(30)6-11/h1-7,9,30H,8H2,(H,27,31)(H2,24,25,26)
InChIKeyASEPKYQZFQNJRA-UHFFFAOYSA-N
XLogP3.46
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pik-294
CID 24905149
RV-1729
CID 52913198
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-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
6-[2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-N-[2-(2-methoxyethoxy)ethyl]hex-5-ynamide
CID 137649696
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 44158451
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
CID 58008551
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58008562
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 58008563
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
CID 58008566
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-ethyl-8-methylisoquinolin-1-one
CID 58008577
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
CID 58008597

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]-8-chloro-2H-isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one (CID 144620511) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one?
The InChIKey is ASEPKYQZFQNJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O2/c22-15-3-1-2-10-5-13(27-21(31)16(10)15)8-29-20-17(19(24)25-9-26-20)18(28-29)11-4-12(23)7-14(30)6-11/h1-7,9,30H,8H2,(H,27,31)(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]-8-chloro-2H-isoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2H-isoquinolin-1-one has a molecular weight of 436.83 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]-8-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 144620511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).