About 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008682) has the molecular formula C28H29N7O2
and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
|---|
| PubChem CID | 58008682 |
|---|
| Molecular Formula | C28H29N7O2 |
|---|
| Molecular Weight | 495.59 g/mol |
|---|
| Exact Mass | 495.24 |
|---|
| IUPAC Name | 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one |
|---|
| SMILES | Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O |
|---|
| InChI | InChI=1S/C28H29N7O2/c1-18-6-3-4-9-23(18)35-21(14-20-8-5-7-19(2)24(20)28(35)36)15-34-27-25(26(29)30-17-31-27)22(32-34)16-33-10-12-37-13-11-33/h3-9,14,17H,10-13,15-16H2,1-2H3,(H2,29,30,31) |
|---|
| InChIKey | MODQVRVNLINUQU-UHFFFAOYSA-N |
|---|
| XLogP | 3.21 |
|---|
| TPSA | 104.09 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 495.59 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[[4-amino-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008682) is 3-[[4-amino-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is MODQVRVNLINUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18-6-3-4-9-23(18)35-21(14-20-8-5-7-19(2)24(20)28(35)36)15-34-27-25(26(29)30-17-31-27)22(32-34)16-33-10-12-37-13-11-33/h3-9,14,17H,10-13,15-16H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 495.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).