(E)-N-[3-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008388
- Name
- (E)-N-[3-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]but-2-enamide
- Molecular Formula
- C15H16N4O2
- Molecular Weight
- 284.1273258 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]but-2-enamide
- InChI
- InChI=1S/C15H16N4O2/c1-3-5-14(20)19-11-6-4-7-12(8-11)21-15-9-13(16-2)17-10-18-15/h3-10H,1-2H3,(H,19,20)(H,16,17,18)/b5-3+
- InChI Key
- NRJNETABAPXJLA-HWKANZROSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(Oc2cc(NC)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
284.1273258 g/mol
Computed by RDKit
- logP
-
2.5
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
76.14 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.