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

C24H21FN6O2 — CID 58008566

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C24H21FN6O2/c1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28)
InChIKeyXURXVIGPYCYFFN-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.86
Rot. Bonds4

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

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one (PubChem CID 58008566) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-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]-2-propan-2-ylisoquinolin-1-one
PubChem CID58008566
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C24H21FN6O2/c1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28)
InChIKeyXURXVIGPYCYFFN-UHFFFAOYSA-N
XLogP3.86
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.86
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]-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]-2-propan-2-ylisoquinolin-1-one (CID 58008566) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-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]-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]-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
The InChIKey is XURXVIGPYCYFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-13(2)31-17(8-14-5-3-4-6-19(14)24(31)33)11-30-23-20(22(26)27-12-28-23)21(29-30)15-7-16(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-propan-2-ylisoquinolin-1-one has a molecular weight of 444.47 g/mol, XLogP of 3.86, 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]-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 58008566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).