1-[4-[5-(4-Ethoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001877
- Name
- 1-[4-[5-(4-Ethoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C23H29N5O3
- Molecular Weight
- 423.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-(4-ethoxybenzoyl)-6-(isopropylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C23H29N5O3/c1-5-19(29)27-11-13-28(14-12-27)23-20(22(24-15-25-23)26-16(3)4)21(30)17-7-9-18(10-8-17)31-6-2/h5,7-10,15-16H,1,6,11-14H2,2-4H3,(H,24,25,26)
- InChI Key
- NWIVJCQCJFCREB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(NC(C)C)c2C(=O)c2ccc(OCC)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
423.5 g/mol
Computed by RDKit
- logP
-
3.01
Computed by ALOGPS
- logS
-
-3.79
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
8
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.