N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004324
- Name
- N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C26H32N8O3
- Molecular Weight
- 504.26 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H32N8O3/c1-6-24(35)28-18-8-7-9-19(16-18)29-26(36)32-23-12-13-27-25(31-23)30-21-11-10-20(17-22(21)37-5)34(4)15-14-33(2)3/h6-13,16-17H,1,14-15H2,2-5H3,(H,28,35)(H3,27,29,30,31,32,36)
- InChI Key
- HEGYYHJXZKEXOV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)CCN(C)C)cc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.26 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-4.3
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
123.75 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.