N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006037
- Name
- N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
- Molecular Formula
- C21H23N7O3
- Molecular Weight
- 421.1862376 g/mol
- Structure
-
- IUPAC Name
- N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C21H23N7O3/c1-3-20(29)22-12-21(30)27-16-6-4-5-15(9-16)18-10-19(24-14-23-18)26-17-11-25-28(13-17)7-8-31-2/h3-6,9-11,13-14H,1,7-8,12H2,2H3,(H,22,29)(H,27,30)(H,23,24,26)
- InChI Key
- BUENNZLMRJPBKP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.1862376 g/mol
Computed by RDKit
- logP
-
1.624
Computed by ALOGPS
- logS
-
-3.488
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
123.06 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.