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

C28H21FN6O2 — CID 58008855

IUPAC3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C28H21FN6O2/c1-16-6-2-5-9-22(16)35-19(12-17-7-3-4-8-20(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-11-21(29)23(36)13-18/h2-13,15,36H,14H2,1H3,(H2,30,31,32)
InChIKeyZDNDMXZISNGKHC-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.58
Rot. Bonds4

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

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008855) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008855
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C28H21FN6O2/c1-16-6-2-5-9-22(16)35-19(12-17-7-3-4-8-20(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-11-21(29)23(36)13-18/h2-13,15,36H,14H2,1H3,(H2,30,31,32)
InChIKeyZDNDMXZISNGKHC-UHFFFAOYSA-N
XLogP4.58
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.58
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-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one (CID 58008855) is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is ZDNDMXZISNGKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c1-16-6-2-5-9-22(16)35-19(12-17-7-3-4-8-20(17)28(35)37)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-11-21(29)23(36)13-18/h2-13,15,36H,14H2,1H3,(H2,30,31,32).
What are the key properties of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 492.51 g/mol, XLogP of 4.58, 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-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).