1-[4-[6-(Methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001869
- Name
- 1-[4-[6-(Methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C25H25N5O3
- Molecular Weight
- 443.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-(methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C25H25N5O3/c1-3-21(31)29-13-15-30(16-14-29)25-22(24(26-2)27-17-28-25)23(32)18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h3-12,17H,1,13-16H2,2H3,(H,26,27,28)
- InChI Key
- MHCWJQNPSMBSOR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(NC)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
443.5 g/mol
Computed by RDKit
- logP
-
3.32
Computed by ALOGPS
- logS
-
-3.92
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
87.66 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.