N-[[2-[4-amino-6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003142
- Name
- N-[[2-[4-amino-6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C24H20ClFN6O3
- Molecular Weight
- 494.13 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C24H20ClFN6O3/c1-2-20(33)28-10-17-12-35-24(32-17)21-22(27)29-13-30-23(21)31-16-6-7-19(18(25)9-16)34-11-14-4-3-5-15(26)8-14/h2-9,12-13H,1,10-11H2,(H,28,33)(H3,27,29,30,31)
- InChI Key
- KENGBVSLKJUYEK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
494.13 g/mol
Computed by RDKit
- logP
-
4.26
Computed by ALOGPS
- logS
-
-4
Computed by ALOGPS
- Heavy Atom Count
-
35
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
-
128.19 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.