1-[4-[[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001875
- Name
- 1-[4-[[5-(4-Ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C22H27N5O3
- Molecular Weight
- 409.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-(4-ethoxybenzoyl)-6-(methylamino)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C22H27N5O3/c1-4-18(28)27-12-10-16(11-13-27)26-22-19(21(23-3)24-14-25-22)20(29)15-6-8-17(9-7-15)30-5-2/h4,6-9,14,16H,1,5,10-13H2,2-3H3,(H2,23,24,25,26)
- InChI Key
- AQUATPUOZWXLID-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc(NC)c2C(=O)c2ccc(OCC)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
409.5 g/mol
Computed by RDKit
- logP
-
2.73
Computed by ALOGPS
- logS
-
-4.05
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.