N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-fluoro-phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004302
- Name
- N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-fluoro-phenyl]prop-2-enamide
- Molecular Formula
- C22H23FN8O2
- Molecular Weight
- 450.19 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-fluoro-phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H23FN8O2/c1-4-18(32)27-16-6-5-7-17(19(16)23)33-21-15-8-9-24-20(15)28-22(29-21)26-14-12-25-31(13-14)11-10-30(2)3/h4-9,12-13H,1,10-11H2,2-3H3,(H,27,32)(H2,24,26,28,29)
- InChI Key
- PJVGKXRBBOKNAX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
450.19 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-3.82
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
112.99 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.