N-[3-[[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004330
- Name
- N-[3-[[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C22H23N7O2
- Molecular Weight
- 417.19 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H23N7O2/c1-4-20(30)24-16-6-5-7-17(14-16)26-22(31)28-19-12-13-23-21(27-19)25-15-8-10-18(11-9-15)29(2)3/h4-14H,1H2,2-3H3,(H,24,30)(H3,23,25,26,27,28,31)
- InChI Key
- YGYNCQULQHGVGO-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
417.19 g/mol
Computed by RDKit
- logP
-
2.97
Computed by ALOGPS
- logS
-
-4.24
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
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.