About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126670379) has the molecular formula C28H31F3N8O3
and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
|---|
| PubChem CID | 126670379 |
|---|
| Molecular Formula | C28H31F3N8O3 |
|---|
| Molecular Weight | 584.60 g/mol |
|---|
| Exact Mass | 584.25 |
|---|
| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C |
|---|
| InChI | InChI=1S/C28H31F3N8O3/c1-7-24(40)33-18-14-19(23(42-6)15-22(18)37(4)13-12-36(2)3)34-26-32-16-17(28(29,30)31)25(35-26)39-21-11-9-8-10-20(21)38(5)27(39)41/h7-11,14-16H,1,12-13H2,2-6H3,(H,33,40)(H,32,34,35) |
|---|
| InChIKey | LHJMEXBGWZOHJR-UHFFFAOYSA-N |
|---|
| XLogP | 4.01 |
|---|
| TPSA | 109.55 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 584.60 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide 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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126670379) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LHJMEXBGWZOHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-7-24(40)33-18-14-19(23(42-6)15-22(18)37(4)13-12-36(2)3)34-26-32-16-17(28(29,30)31)25(35-26)39-21-11-9-8-10-20(21)38(5)27(39)41/h7-11,14-16H,1,12-13H2,2-6H3,(H,33,40)(H,32,34,35).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 584.60 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).