About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (PubChem CID 58008834) has the molecular formula C24H18ClFN6O2
and a molecular weight of 476.90 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one |
|---|
| PubChem CID | 58008834 |
|---|
| Molecular Formula | C24H18ClFN6O2 |
|---|
| Molecular Weight | 476.90 g/mol |
|---|
| Exact Mass | 476.12 |
|---|
| IUPAC Name | 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one |
|---|
| SMILES | Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1 |
|---|
| InChI | InChI=1S/C24H18ClFN6O2/c25-18-3-1-2-12-7-16(32(15-4-5-15)24(34)19(12)18)10-31-23-20(22(27)28-11-29-23)21(30-31)13-6-14(26)9-17(33)8-13/h1-3,6-9,11,15,33H,4-5,10H2,(H2,27,28,29) |
|---|
| InChIKey | FYRFQDDTCVZFTB-UHFFFAOYSA-N |
|---|
| XLogP | 4.27 |
|---|
| TPSA | 111.85 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 476.90 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-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-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (CID 58008834) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The InChIKey is FYRFQDDTCVZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c25-18-3-1-2-12-7-16(32(15-4-5-15)24(34)19(12)18)10-31-23-20(22(27)28-11-29-23)21(30-31)13-6-14(26)9-17(33)8-13/h1-3,6-9,11,15,33H,4-5,10H2,(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one has a molecular weight of 476.90 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 58008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).