About N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724986) has the molecular formula C31H31F3N6O2
and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
|---|
| PubChem CID | 72724986 |
|---|
| Molecular Formula | C31H31F3N6O2 |
|---|
| Molecular Weight | 576.62 g/mol |
|---|
| Exact Mass | 576.25 |
|---|
| IUPAC Name | N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
|---|
| SMILES | Cc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)cc2)nc1-c1ccc(OC(F)(F)F)cc1 |
|---|
| InChI | InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)23-8-12-27(13-9-23)42-31(32,33)34)37-25-10-6-24(7-11-25)29(41)36-26-5-3-4-22(18-26)20-40-16-14-39(2)15-17-40/h3-13,18-19H,14-17,20H2,1-2H3,(H,36,41)(H,35,37,38) |
|---|
| InChIKey | WSSLFOBAFYKXGG-UHFFFAOYSA-N |
|---|
| XLogP | 6.09 |
|---|
| TPSA | 82.62 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 576.62 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]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 N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724986) is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)cc2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is WSSLFOBAFYKXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)23-8-12-27(13-9-23)42-31(32,33)34)37-25-10-6-24(7-11-25)29(41)36-26-5-3-4-22(18-26)20-40-16-14-39(2)15-17-40/h3-13,18-19H,14-17,20H2,1-2H3,(H,36,41)(H,35,37,38).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 576.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).