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

C24H22N6O2 — CID 58008593

IUPAC3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H22N6O2/c1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23/h3-10,13,31H,11-12H2,1-2H3,(H2,25,26,27)
InChIKeyCBOQOFDHFUZVKP-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.87
Rot. Bonds4

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

3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008593) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008593
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H22N6O2/c1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23/h3-10,13,31H,11-12H2,1-2H3,(H2,25,26,27)
InChIKeyCBOQOFDHFUZVKP-UHFFFAOYSA-N
XLogP2.87
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.87
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-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008593) is 3-[[4-amino-3-(hydroxymethyl)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-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is CBOQOFDHFUZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23/h3-10,13,31H,11-12H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 426.48 g/mol, XLogP of 2.87, 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-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).