About 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 170777291) has the molecular formula C21H16ClF4N7
and a molecular weight of 477.85 g/mol. Its IUPAC name is 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |
|---|
| PubChem CID | 170777291 |
|---|
| Molecular Formula | C21H16ClF4N7 |
|---|
| Molecular Weight | 477.85 g/mol |
|---|
| Exact Mass | 477.11 |
|---|
| IUPAC Name | 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |
|---|
| SMILES | Cn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)cc(F)c3)n2)c(Cl)n1 |
|---|
| InChI | InChI=1S/C21H16ClF4N7/c1-33-10-17(18(22)32-33)30-20-28-9-16(11-2-4-12(5-3-11)21(24,25)26)19(31-20)29-15-7-13(23)6-14(27)8-15/h2-10H,27H2,1H3,(H2,28,29,30,31) |
|---|
| InChIKey | YHLGOXDMZURJCX-UHFFFAOYSA-N |
|---|
| XLogP | 5.76 |
|---|
| TPSA | 93.68 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 477.85 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine 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-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 170777291) is 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)cc(F)c3)n2)c(Cl)n1.
What is the InChIKey of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YHLGOXDMZURJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N7/c1-33-10-17(18(22)32-33)30-20-28-9-16(11-2-4-12(5-3-11)21(24,25)26)19(31-20)29-15-7-13(23)6-14(27)8-15/h2-10H,27H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 477.85 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 170777291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).