(E)-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006034
- Name
- (E)-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C19H20N6O2
- Molecular Weight
- 364.1647739 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C19H20N6O2/c1-2-4-19(27)24-15-6-3-5-14(9-15)17-10-18(21-13-20-17)23-16-11-22-25(12-16)7-8-26/h2-6,9-13,26H,7-8H2,1H3,(H,24,27)(H,20,21,23)/b4-2+
- InChI Key
- GELODAVSSQEIEG-DUXPYHPUSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
364.1647739 g/mol
Computed by RDKit
- logP
-
2.377
Computed by ALOGPS
- logS
-
-4.597
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
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
104.96 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.