N-[3-[[2-(2-methoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004356
- Name
- N-[3-[[2-(2-methoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C21H20N6O3
- Molecular Weight
- 404.16 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-(2-methoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H20N6O3/c1-3-19(28)23-14-7-6-8-15(13-14)24-21(29)27-18-11-12-22-20(26-18)25-16-9-4-5-10-17(16)30-2/h3-13H,1H2,2H3,(H,23,28)(H3,22,24,25,26,27,29)
- InChI Key
- UKLIKRBCGWWHAL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccccc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.16 g/mol
Computed by RDKit
- logP
-
3.04
Computed by ALOGPS
- logS
-
-4.41
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
117.27 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.