N-[4-[[5-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002955
- Name
- N-[4-[[5-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C20H15N5O2
- Molecular Weight
- 357.12 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[5-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H15N5O2/c1-2-17(26)25-14-5-7-15(8-6-14)27-20-18-16(13-4-3-9-21-10-13)11-22-19(18)23-12-24-20/h2-12H,1H2,(H,25,26)(H,22,23,24)
- InChI Key
- OOKZBILGZXFXQU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(Oc2ncnc3[nH]cc(-c4cccnc4)c23)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
357.12 g/mol
Computed by RDKit
- logP
-
2.77
Computed by ALOGPS
- logS
-
-4.47
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
92.79 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.