(E)-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006026
- Name
- (E)-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C18H18N6O
- Molecular Weight
- 334.1542092 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C18H18N6O/c1-3-5-18(25)23-14-7-4-6-13(8-14)16-9-17(20-12-19-16)22-15-10-21-24(2)11-15/h3-12H,1-2H3,(H,23,25)(H,19,20,22)/b5-3+
- InChI Key
- JJRFJUFJOWCJMW-HWKANZROSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
334.1542092 g/mol
Computed by RDKit
- logP
-
2.905
Computed by ALOGPS
- logS
-
-5.502
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
84.73 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.