About 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane
2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane (PubChem CID 144685242) has the molecular formula C18H18ClF6N5O
and a molecular weight of 469.82 g/mol. Its IUPAC name is 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane.
Molecular Properties
| Compound Name | 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane |
|---|
| PubChem CID | 144685242 |
|---|
| Molecular Formula | C18H18ClF6N5O |
|---|
| Molecular Weight | 469.82 g/mol |
|---|
| Exact Mass | 469.11 |
|---|
| IUPAC Name | 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane |
|---|
| SMILES | C.Cc1cc(OC(F)(F)F)cc(Cl)c1-n1nc2nc(C(C)C)nc(C(F)(F)F)c2c1N |
|---|
| InChI | InChI=1S/C17H14ClF6N5O.CH4/c1-6(2)14-26-12(16(19,20)21)10-13(25)29(28-15(10)27-14)11-7(3)4-8(5-9(11)18)30-17(22,23)24;/h4-6H,25H2,1-3H3;1H4 |
|---|
| InChIKey | RKQZODQVYQPKRD-UHFFFAOYSA-N |
|---|
| XLogP | 6.04 |
|---|
| TPSA | 78.85 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 469.82 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane 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-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane?
The IUPAC name of 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane (CID 144685242) is 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane.
What is the SMILES notation for 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane?
The canonical SMILES for 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane is C.Cc1cc(OC(F)(F)F)cc(Cl)c1-n1nc2nc(C(C)C)nc(C(F)(F)F)c2c1N.
What is the InChIKey of 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane?
The InChIKey is RKQZODQVYQPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF6N5O.CH4/c1-6(2)14-26-12(16(19,20)21)10-13(25)29(28-15(10)27-14)11-7(3)4-8(5-9(11)18)30-17(22,23)24;/h4-6H,25H2,1-3H3;1H4.
What are the key properties of 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane?
2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane has a molecular weight of 469.82 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane is sourced from PubChem (CID 144685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).