3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C24H21FN6O — CID 58008750

IUPAC3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21FN6O/c1-14-6-3-4-9-19(14)31-17(10-16-8-5-7-15(2)20(16)24(31)32)12-30-23-21(18(11-25)29-30)22(26)27-13-28-23/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28)
InChIKeyFLBJHSOKPQRIRG-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.85
Rot. Bonds4

About 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008750) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008750
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21FN6O/c1-14-6-3-4-9-19(14)31-17(10-16-8-5-7-15(2)20(16)24(31)32)12-30-23-21(18(11-25)29-30)22(26)27-13-28-23/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28)
InChIKeyFLBJHSOKPQRIRG-UHFFFAOYSA-N
XLogP3.85
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008750) is 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is FLBJHSOKPQRIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-14-6-3-4-9-19(14)31-17(10-16-8-5-7-15(2)20(16)24(31)32)12-30-23-21(18(11-25)29-30)22(26)27-13-28-23/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 428.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).