N-[[2-[4-amino-6-(3,4-dichloro-2-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003157
- Name
- N-[[2-[4-amino-6-(3,4-dichloro-2-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C17H13Cl2FN6O2
- Molecular Weight
- 422.05 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-(3,4-dichloro-2-fluoro-anilino)pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C17H13Cl2FN6O2/c1-2-11(27)22-5-8-6-28-17(25-8)12-15(21)23-7-24-16(12)26-10-4-3-9(18)13(19)14(10)20/h2-4,6-7H,1,5H2,(H,22,27)(H3,21,23,24,26)
- InChI Key
- IRJLSKTZPNWHCW-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Cl)c(Cl)c2F)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
422.05 g/mol
Computed by RDKit
- logP
-
3.68
Computed by ALOGPS
- logS
-
-3.74
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
118.96 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.