(E)-N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006049
- Name
- (E)-N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C20H22N6O2
- Molecular Weight
- 378.1804239 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C20H22N6O2/c1-3-4-19(27)23-16-7-5-15(6-8-16)18-9-10-21-20(25-18)24-17-13-22-26(14-17)11-12-28-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)(H,21,24,25)/b4-3+
- InChI Key
- IXUIIOUZDVEQII-ONEGZZNKSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
378.1804239 g/mol
Computed by RDKit
- logP
-
2.702
Computed by ALOGPS
- logS
-
-4.851
Computed by ALOGPS
- Heavy Atom Count
-
28
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 |
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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.