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

C24H20ClFN6O2 — CID 58009119

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C24H20ClFN6O2/c1-12(2)32-16(7-13-4-3-5-18(25)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(26)9-17(33)8-14/h3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29)
InChIKeyQQLVFUIRJHKHMY-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.52
Rot. Bonds4

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (PubChem CID 58009119) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
PubChem CID58009119
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C24H20ClFN6O2/c1-12(2)32-16(7-13-4-3-5-18(25)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(26)9-17(33)8-14/h3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29)
InChIKeyQQLVFUIRJHKHMY-UHFFFAOYSA-N
XLogP4.52
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.52
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]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (CID 58009119) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-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-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The InChIKey is QQLVFUIRJHKHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-12(2)32-16(7-13-4-3-5-18(25)19(13)24(32)34)10-31-23-20(22(27)28-11-29-23)21(30-31)14-6-15(26)9-17(33)8-14/h3-9,11-12,33H,10H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one has a molecular weight of 478.92 g/mol, XLogP of 4.52, 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]-8-chloro-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 58009119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).