N-[3-[[2-[4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004331
- Name
- N-[3-[[2-[4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C26H29N7O2
- Molecular Weight
- 471.24 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H29N7O2/c1-3-24(34)28-21-5-4-6-22(17-21)30-26(35)32-23-11-14-27-25(31-23)29-20-9-7-18(8-10-20)19-12-15-33(2)16-13-19/h3-11,14,17,19H,1,12-13,15-16H2,2H3,(H,28,34)(H3,27,29,30,31,32,35)
- InChI Key
- VOQOQHOMLQSEND-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
471.24 g/mol
Computed by RDKit
- logP
-
3.69
Computed by ALOGPS
- logS
-
-4.67
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
111.28 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.