N-[2-[[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001768
- Name
- N-[2-[[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- Molecular Formula
- C18H19N7O
- Molecular Weight
- 349.4 g/mol
- Structure
-
- IUPAC Name
- N-[2-[[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H19N7O/c1-4-16(26)21-13-7-5-6-8-14(13)22-17-12(2)11-19-18(24-17)23-15-9-10-20-25(15)3/h4-11H,1H2,2-3H3,(H,21,26)(H2,19,22,23,24)
- InChI Key
- KEEFYWUVYWZFPQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
349.4 g/mol
Computed by RDKit
- logP
-
2.42
Computed by ALOGPS
- logS
-
-3.42
Computed by ALOGPS
- Heavy Atom Count
-
26
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
-
96.76 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.