About 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol
4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162747942) has the molecular formula C24H26Cl2FN7O2
and a molecular weight of 534.42 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.
Molecular Properties
| Compound Name | 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol |
|---|
| PubChem CID | 162747942 |
|---|
| Molecular Formula | C24H26Cl2FN7O2 |
|---|
| Molecular Weight | 534.42 g/mol |
|---|
| Exact Mass | 533.15 |
|---|
| IUPAC Name | 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol |
|---|
| SMILES | OC1COCC1N1CCN(c2cc3nc(Nc4cnn(C56CC(F)(C5)C6)c4Cl)ncc3cc2Cl)CC1 |
|---|
| InChI | InChI=1S/C24H26Cl2FN7O2/c25-15-5-14-7-28-22(31-17-8-29-34(21(17)26)24-11-23(27,12-24)13-24)30-16(14)6-18(15)32-1-3-33(4-2-32)19-9-36-10-20(19)35/h5-8,19-20,35H,1-4,9-13H2,(H,28,30,31) |
|---|
| InChIKey | VCBLKNWWDXVSDG-UHFFFAOYSA-N |
|---|
| XLogP | 3.36 |
|---|
| TPSA | 91.57 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.42 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol 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 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The IUPAC name of 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol (CID 162747942) is 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol.
What is the SMILES notation for 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The canonical SMILES for 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is OC1COCC1N1CCN(c2cc3nc(Nc4cnn(C56CC(F)(C5)C6)c4Cl)ncc3cc2Cl)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
The InChIKey is VCBLKNWWDXVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN7O2/c25-15-5-14-7-28-22(31-17-8-29-34(21(17)26)24-11-23(27,12-24)13-24)30-16(14)6-18(15)32-1-3-33(4-2-32)19-9-36-10-20(19)35/h5-8,19-20,35H,1-4,9-13H2,(H,28,30,31).
What are the key properties of 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol?
4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 534.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162747942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).