N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004275
- Name
- N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C22H24N8O2
- Molecular Weight
- 432.2 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]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H24N8O2/c1-4-19(31)25-15-6-5-7-17(12-15)32-21-18-8-9-23-20(18)27-22(28-21)26-16-13-24-30(14-16)11-10-29(2)3/h4-9,12-14H,1,10-11H2,2-3H3,(H,25,31)(H2,23,26,27,28)
- InChI Key
- UOJICKHILBQQNT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
432.2 g/mol
Computed by RDKit
- logP
-
3.07
Computed by ALOGPS
- logS
-
-3.73
Computed by ALOGPS
- Heavy Atom Count
-
32
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.