N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004777
- Name
- N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C25H21N5O2
- Molecular Weight
- 423.17 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
- InChI Key
- LTEDLCRFOMFLOT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
423.17 g/mol
Computed by RDKit
- logP
-
4.45
Computed by ALOGPS
- logS
-
-5.01
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
102.16 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.