About 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58009028) has the molecular formula C29H23N9O
and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one |
|---|
| PubChem CID | 58009028 |
|---|
| Molecular Formula | C29H23N9O |
|---|
| Molecular Weight | 513.57 g/mol |
|---|
| Exact Mass | 513.20 |
|---|
| IUPAC Name | 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one |
|---|
| SMILES | Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)[nH]c5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12 |
|---|
| InChI | InChI=1S/C29H23N9O/c1-16-6-5-7-17-12-20(38(28(39)23(16)17)19-8-3-2-4-9-19)14-37-27-24(26(30)32-15-33-27)25(36-37)18-10-11-21-22(13-18)35-29(31)34-21/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,34,35) |
|---|
| InChIKey | CBAAULVJODEODP-UHFFFAOYSA-N |
|---|
| XLogP | 4.19 |
|---|
| TPSA | 146.32 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.57 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-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-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58009028) is 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)[nH]c5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is CBAAULVJODEODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9O/c1-16-6-5-7-17-12-20(38(28(39)23(16)17)19-8-3-2-4-9-19)14-37-27-24(26(30)32-15-33-27)25(36-37)18-10-11-21-22(13-18)35-29(31)34-21/h2-13,15H,14H2,1H3,(H2,30,32,33)(H3,31,34,35).
What are the key properties of 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 513.57 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2-amino-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).