N-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004590
- Name
- N-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
- Molecular Formula
- C19H19ClN6O3
- Molecular Weight
- 414.12 g/mol
- Structure
-
- IUPAC Name
- N-[2-[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
- InChI
- InChI=1S/C19H19ClN6O3/c1-3-17(27)24-15-6-4-5-7-16(15)29-18-14(20)11-21-19(25-18)23-13-10-22-26(12-13)8-9-28-2/h3-7,10-12H,1,8-9H2,2H3,(H,24,27)(H,21,23,25)
- InChI Key
- ORBLOJJZDLUQDF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
414.12 g/mol
Computed by RDKit
- logP
-
3.15
Computed by ALOGPS
- logS
-
-3.95
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
103.19 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.