N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006039
- Name
- N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
- Molecular Formula
- C25H26N6O3
- Molecular Weight
- 458.2066387 g/mol
- Structure
-
- IUPAC Name
- N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C25H26N6O3/c1-2-24(32)26-16-25(33)30-20-5-3-4-18(14-20)22-15-23(28-17-27-22)29-19-6-8-21(9-7-19)31-10-12-34-13-11-31/h2-9,14-15,17H,1,10-13,16H2,(H,26,32)(H,30,33)(H,27,28,29)
- InChI Key
- UTVNVZCVRRDGIR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
458.2066387 g/mol
Computed by RDKit
- logP
-
2.883
Computed by ALOGPS
- logS
-
-5.577
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
108.48 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.