N-[3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002954
- Name
- N-[3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C22H18N4O3
- Molecular Weight
- 386.14 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H18N4O3/c1-3-19(27)26-15-5-4-6-17(11-15)29-22-20-18(12-23-21(20)24-13-25-22)14-7-9-16(28-2)10-8-14/h3-13H,1H2,2H3,(H,26,27)(H,23,24,25)
- InChI Key
- QHHNSNKJCRLMJK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
386.14 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-4.93
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
89.13 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.