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

C24H21N7O2 — CID 58008596

IUPAC4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c(Cn2nc(C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,12H,11H2,1-2H3,(H2,26,32)(H2,25,27,28)
InChIKeyZBMSILUYNLJEMN-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.48
Rot. Bonds4

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

4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 58008596) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 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-carboxamide.

Molecular Properties

Compound Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID58008596
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c(Cn2nc(C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H21N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,12H,11H2,1-2H3,(H2,26,32)(H2,25,27,28)
InChIKeyZBMSILUYNLJEMN-UHFFFAOYSA-N
XLogP2.48
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.48
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-carboxamide?
The IUPAC name of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 58008596) is 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
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-carboxamide?
The canonical SMILES for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is Cc1ccccc1-n1c(Cn2nc(C(N)=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-carboxamide?
The InChIKey is ZBMSILUYNLJEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,12H,11H2,1-2H3,(H2,26,32)(H2,25,27,28).
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-carboxamide?
4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 2.48, 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-carboxamide is sourced from PubChem (CID 58008596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).