About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 162395690) has the molecular formula C27H21ClF3N7O2
and a molecular weight of 567.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea.
Molecular Properties
| Compound Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea |
|---|
| PubChem CID | 162395690 |
|---|
| Molecular Formula | C27H21ClF3N7O2 |
|---|
| Molecular Weight | 567.96 g/mol |
|---|
| Exact Mass | 567.14 |
|---|
| IUPAC Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea |
|---|
| SMILES | COc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1 |
|---|
| InChI | InChI=1S/C27H21ClF3N7O2/c1-15-23-24(32-14-33-25(23)38(37-15)19-8-10-20(40-2)11-9-19)34-16-3-5-17(6-4-16)35-26(39)36-18-7-12-22(28)21(13-18)27(29,30)31/h3-14H,1-2H3,(H,32,33,34)(H2,35,36,39) |
|---|
| InChIKey | AAGFUBVEYGNBKZ-UHFFFAOYSA-N |
|---|
| XLogP | 7.19 |
|---|
| TPSA | 105.99 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 567.96 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea 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 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea (CID 162395690) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea is COc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is AAGFUBVEYGNBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O2/c1-15-23-24(32-14-33-25(23)38(37-15)19-8-10-20(40-2)11-9-19)34-16-3-5-17(6-4-16)35-26(39)36-18-7-12-22(28)21(13-18)27(29,30)31/h3-14H,1-2H3,(H,32,33,34)(H2,35,36,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 567.96 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162395690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).