1-[4-[6-Amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001872
- Name
- 1-[4-[6-Amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C20H23N5O3
- Molecular Weight
- 381.4 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C20H23N5O3/c1-3-16(26)24-9-11-25(12-10-24)20-17(19(21)22-13-23-20)18(27)14-5-7-15(8-6-14)28-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H2,21,22,23)
- InChI Key
- ACJQBXFELOSPGH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(OCC)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
381.4 g/mol
Computed by RDKit
- logP
-
1.69
Computed by ALOGPS
- logS
-
-2.68
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
101.65 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.