1-[4-[5-(4-Phenoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001871
- Name
- 1-[4-[5-(4-Phenoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C27H29N5O3
- Molecular Weight
- 471.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-(isopropylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C27H29N5O3/c1-4-23(33)31-14-16-32(17-15-31)27-24(26(28-18-29-27)30-19(2)3)25(34)20-10-12-22(13-11-20)35-21-8-6-5-7-9-21/h4-13,18-19H,1,14-17H2,2-3H3,(H,28,29,30)
- InChI Key
- HWBPLFOTWOVKSA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(NC(C)C)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
471.5 g/mol
Computed by RDKit
- logP
-
4
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
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 |
|---|
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.