N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006019
- Name
- N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- Molecular Formula
- C18H18N6O2
- Molecular Weight
- 350.1491238 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H18N6O2/c1-2-18(26)23-14-5-3-4-13(8-14)16-9-17(20-12-19-16)22-15-10-21-24(11-15)6-7-25/h2-5,8-12,25H,1,6-7H2,(H,23,26)(H,19,20,22)
- InChI Key
- BCSRMXDDIRDZEP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
350.1491238 g/mol
Computed by RDKit
- logP
-
2.041
Computed by ALOGPS
- logS
-
-3.746
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
104.96 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.