About N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889662) has the molecular formula C20H23F3N6O2S2
and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
|---|
| PubChem CID | 168889662 |
|---|
| Molecular Formula | C20H23F3N6O2S2 |
|---|
| Molecular Weight | 500.57 g/mol |
|---|
| Exact Mass | 500.13 |
|---|
| IUPAC Name | N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine |
|---|
| SMILES | Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1 |
|---|
| InChI | InChI=1S/C20H23F3N6O2S2/c1-12-16(10-29(27-12)13-4-6-28(2)7-5-13)25-19-24-9-15(20(21,22)23)18(26-19)17-8-14(11-32-17)33(3,30)31/h8-11,13H,4-7H2,1-3H3,(H,24,25,26) |
|---|
| InChIKey | WRZDKCUHXUIPNP-UHFFFAOYSA-N |
|---|
| XLogP | 4.14 |
|---|
| TPSA | 93.01 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.57 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine 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 N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889662) is N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1.
What is the InChIKey of N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WRZDKCUHXUIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S2/c1-12-16(10-29(27-12)13-4-6-28(2)7-5-13)25-19-24-9-15(20(21,22)23)18(26-19)17-8-14(11-32-17)33(3,30)31/h8-11,13H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 500.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).