About [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane
[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane (PubChem CID 172584400) has the molecular formula C17H11ClF4IN6OP
and a molecular weight of 584.64 g/mol. Its IUPAC name is [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane.
Molecular Properties
| Compound Name | [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane |
|---|
| PubChem CID | 172584400 |
|---|
| Molecular Formula | C17H11ClF4IN6OP |
|---|
| Molecular Weight | 584.64 g/mol |
|---|
| Exact Mass | 583.94 |
|---|
| IUPAC Name | [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane |
|---|
| SMILES | Cn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2cnn3PI)cc1F |
|---|
| InChI | InChI=1S/C17H11ClF4IN6OP/c1-28-6-12(17(20,21)22)25-13(28)9-3-2-8(4-11(9)19)7-30-15-10-5-24-29(31-23)14(10)26-16(18)27-15/h2-6,31H,7H2,1H3 |
|---|
| InChIKey | CYTISQTXDQDJCH-UHFFFAOYSA-N |
|---|
| XLogP | 5.41 |
|---|
| TPSA | 70.65 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 584.64 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane 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 [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?
The IUPAC name of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane (CID 172584400) is [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane.
What is the SMILES notation for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?
The canonical SMILES for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane is Cn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2cnn3PI)cc1F.
What is the InChIKey of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?
The InChIKey is CYTISQTXDQDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4IN6OP/c1-28-6-12(17(20,21)22)25-13(28)9-3-2-8(4-11(9)19)7-30-15-10-5-24-29(31-23)14(10)26-16(18)27-15/h2-6,31H,7H2,1H3.
What are the key properties of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?
[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane has a molecular weight of 584.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane is sourced from PubChem (CID 172584400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).