N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003155
- Name
- N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- Molecular Formula
- C24H23N7O3
- Molecular Weight
- 457.19 g/mol
- Structure
-
- IUPAC Name
- N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]pyrimidin-5-yl]oxazol-4-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C24H23N7O3/c1-4-20(32)27-10-17-12-33-24(31-17)21-22(25)28-13-29-23(21)30-16-6-8-19(14(2)9-16)34-18-7-5-15(3)26-11-18/h4-9,11-13H,1,10H2,2-3H3,(H,27,32)(H3,25,28,29,30)
- InChI Key
- JSZFKFRRJJLRNE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
457.19 g/mol
Computed by RDKit
- logP
-
3.19
Computed by ALOGPS
- logS
-
-3.77
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
141.08 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.