4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

C24H20N6O3 — CID 58008844

IUPAC4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1-n1c(Cn2nc(C(=O)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H20N6O3/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(28-29)24(32)33)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H,32,33)(H2,25,26,27)
InChIKeyJSCRMDCFJURRJF-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.08
Rot. Bonds4

About 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 58008844) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
PubChem CID58008844
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1-n1c(Cn2nc(C(=O)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H20N6O3/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(28-29)24(32)33)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H,32,33)(H2,25,26,27)
InChIKeyJSCRMDCFJURRJF-UHFFFAOYSA-N
XLogP3.08
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 58008844) is 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is Cc1ccccc1-n1c(Cn2nc(C(=O)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is JSCRMDCFJURRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(28-29)24(32)33)21(25)26-12-27-22/h3-10,12H,11H2,1-2H3,(H,32,33)(H2,25,26,27).
What are the key properties of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 58008844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).