About 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile
3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 91576860) has the molecular formula C24H23ClFN7O3
and a molecular weight of 511.95 g/mol. Its IUPAC name is 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile |
|---|
| PubChem CID | 91576860 |
|---|
| Molecular Formula | C24H23ClFN7O3 |
|---|
| Molecular Weight | 511.95 g/mol |
|---|
| Exact Mass | 511.15 |
|---|
| IUPAC Name | 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile |
|---|
| SMILES | COc1cnc(N2CC3COCC(C2)C3OCc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)nc1 |
|---|
| InChI | InChI=1S/C24H23ClFN7O3/c1-34-17-6-28-24(29-7-17)33-8-15-10-35-11-16(9-33)22(15)36-12-20-21(26)23(31-13-30-20)32-19-3-2-14(5-27)4-18(19)25/h2-4,6-7,13,15-16,22H,8-12H2,1H3,(H,30,31,32) |
|---|
| InChIKey | MWJVQGAESJRIJI-UHFFFAOYSA-N |
|---|
| XLogP | 3.35 |
|---|
| TPSA | 118.31 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.95 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile 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-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile (CID 91576860) is 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile is COc1cnc(N2CC3COCC(C2)C3OCc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)nc1.
What is the InChIKey of 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MWJVQGAESJRIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O3/c1-34-17-6-28-24(29-7-17)33-8-15-10-35-11-16(9-33)22(15)36-12-20-21(26)23(31-13-30-20)32-19-3-2-14(5-27)4-18(19)25/h2-4,6-7,13,15-16,22H,8-12H2,1H3,(H,30,31,32).
What are the key properties of 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile?
3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 511.95 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-fluoro-6-[[7-(5-methoxypyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxymethyl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 91576860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).