N-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006015
- Name
- N-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- Molecular Formula
- C19H20N6O2
- Molecular Weight
- 364.1647739 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H20N6O2/c1-3-19(26)24-15-6-4-5-14(9-15)17-10-18(21-13-20-17)23-16-11-22-25(12-16)7-8-27-2/h3-6,9-13H,1,7-8H2,2H3,(H,24,26)(H,20,21,23)
- InChI Key
- KVCVABXBMSCWDM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
364.1647739 g/mol
Computed by RDKit
- logP
-
2.375
Computed by ALOGPS
- logS
-
-4.138
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
93.96 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.