N-[3-[4-[(5-Methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001774
- Name
- N-[3-[4-[(5-Methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
- Molecular Formula
- C17H16N6O
- Molecular Weight
- 320.3 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H16N6O/c1-3-16(24)19-13-6-4-5-12(10-13)17-18-8-7-14(21-17)20-15-9-11(2)22-23-15/h3-10H,1H2,2H3,(H,19,24)(H2,18,20,21,22,23)
- InChI Key
- XXOBXNIDTITKIH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
320.3 g/mol
Computed by RDKit
- logP
-
2.93
Computed by ALOGPS
- logS
-
-4.14
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
95.59 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.