[2-[[5-Chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl] prop-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI001946
- Name
- [2-[[5-Chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl] prop-2-enoate
- Molecular Formula
- C23H22ClN5O3
- Molecular Weight
- 451.9 g/mol
- Structure
-
- IUPAC Name
- [2-[[5-chloro-2-(4-morpholinoanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enoate
- InChI
- InChI=1S/C23H22ClN5O3/c1-2-21(30)32-20-6-4-3-5-19(20)27-22-18(24)15-25-23(28-22)26-16-7-9-17(10-8-16)29-11-13-31-14-12-29/h2-10,15H,1,11-14H2,(H2,25,26,27,28)
- InChI Key
- VNLJSNCQCLDJHN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
451.9 g/mol
Computed by RDKit
- logP
-
5.03
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
88.61 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.