1-[4-[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001887
- Name
- 1-[4-[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H25N5O3
- Molecular Weight
- 395.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-(4-ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H25N5O3/c1-4-17(27)25-10-12-26(13-11-25)21-18(20(22-3)23-14-24-21)19(28)15-6-8-16(9-7-15)29-5-2/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,22,23,24)
- InChI Key
- LIFSESISFDXPKS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(NC)c2C(=O)c2ccc(OCC)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.5 g/mol
Computed by RDKit
- logP
-
2.38
Computed by ALOGPS
- logS
-
-3.54
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
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.