About 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58522611) has the molecular formula C28H29F3N6O3
and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide |
|---|
| PubChem CID | 58522611 |
|---|
| Molecular Formula | C28H29F3N6O3 |
|---|
| Molecular Weight | 554.57 g/mol |
|---|
| Exact Mass | 554.23 |
|---|
| IUPAC Name | 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide |
|---|
| SMILES | Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 |
|---|
| InChI | InChI=1S/C28H29F3N6O3/c1-16-13-17(24(38)33-19-9-11-36(2)12-10-19)7-8-21(16)34-27-32-14-20(28(29,30)31)25(35-27)40-22-6-4-5-18-15-37(3)26(39)23(18)22/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35) |
|---|
| InChIKey | ZIZWEURKTNQLCZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.75 |
|---|
| TPSA | 99.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 554.57 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide 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 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58522611) is 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZIZWEURKTNQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-16-13-17(24(38)33-19-9-11-36(2)12-10-19)7-8-21(16)34-27-32-14-20(28(29,30)31)25(35-27)40-22-6-4-5-18-15-37(3)26(39)23(18)22/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35).
What are the key properties of 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 554.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58522611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).