1-[4-[[5-(4-Ethoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001876
- Name
- 1-[4-[[5-(4-Ethoxybenzoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C24H31N5O3
- Molecular Weight
- 437.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-(4-ethoxybenzoyl)-6-(isopropylamino)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H31N5O3/c1-5-20(30)29-13-11-18(12-14-29)28-24-21(23(25-15-26-24)27-16(3)4)22(31)17-7-9-19(10-8-17)32-6-2/h5,7-10,15-16,18H,1,6,11-14H2,2-4H3,(H2,25,26,27,28)
- InChI Key
- RCCUDXHIUSFTSS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Nc2ncnc(NC(C)C)c2C(=O)c2ccc(OCC)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
437.5 g/mol
Computed by RDKit
- logP
-
3.45
Computed by ALOGPS
- logS
-
-4.22
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
9
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.