About 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008841) has the molecular formula C30H31N7O3
and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
|---|
| PubChem CID | 58008841 |
|---|
| Molecular Formula | C30H31N7O3 |
|---|
| Molecular Weight | 537.62 g/mol |
|---|
| Exact Mass | 537.25 |
|---|
| IUPAC Name | 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
|---|
| SMILES | Cc1ccccc1-n1c(Cn2nc(CCC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
|---|
| InChI | InChI=1S/C30H31N7O3/c1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35/h3-9,16,18H,10-15,17H2,1-2H3,(H2,31,32,33) |
|---|
| InChIKey | KTBOUTQURAXFHW-UHFFFAOYSA-N |
|---|
| XLogP | 3.17 |
|---|
| TPSA | 121.16 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.62 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008841) is 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)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-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(CCC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is KTBOUTQURAXFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35/h3-9,16,18H,10-15,17H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 537.62 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).