N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006017
- Name
- N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- Molecular Formula
- C20H23N7O
- Molecular Weight
- 377.1964084 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H23N7O/c1-4-20(28)25-16-7-5-6-15(10-16)18-11-19(22-14-21-18)24-17-12-23-27(13-17)9-8-26(2)3/h4-7,10-14H,1,8-9H2,2-3H3,(H,25,28)(H,21,22,24)
- InChI Key
- OSNCUVWPURSWAW-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.1964084 g/mol
Computed by RDKit
- logP
-
2.4
Computed by ALOGPS
- logS
-
-3.621
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
87.97 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.