About 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile
2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile (PubChem CID 170049160) has the molecular formula C26H28N8O2S
and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile |
|---|
| PubChem CID | 170049160 |
|---|
| Molecular Formula | C26H28N8O2S |
|---|
| Molecular Weight | 516.63 g/mol |
|---|
| Exact Mass | 516.21 |
|---|
| IUPAC Name | 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile |
|---|
| SMILES | CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(CC#N)c4)n3)cc12 |
|---|
| InChI | InChI=1S/C26H28N8O2S/c1-17(2)20-4-5-23(33-13-18(14-33)16-37(3,35)36)22-12-29-25(10-21(20)22)31-24-6-8-28-26(32-24)19-11-30-34(15-19)9-7-27/h4-6,8,10-12,15,17-18H,9,13-14,16H2,1-3H3,(H,28,29,31,32) |
|---|
| InChIKey | ALFNJQZFMNVQQG-UHFFFAOYSA-N |
|---|
| XLogP | 3.76 |
|---|
| TPSA | 129.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 516.63 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile 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 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile (CID 170049160) is 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(CC#N)c4)n3)cc12.
What is the InChIKey of 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is ALFNJQZFMNVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-17(2)20-4-5-23(33-13-18(14-33)16-37(3,35)36)22-12-29-25(10-21(20)22)31-24-6-8-28-26(32-24)19-11-30-34(15-19)9-7-27/h4-6,8,10-12,15,17-18H,9,13-14,16H2,1-3H3,(H,28,29,31,32).
What are the key properties of 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile?
2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 516.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 170049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).