2-cyano-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006027
- Name
- 2-cyano-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]acetamide
- Molecular Formula
- C17H15N7O
- Molecular Weight
- 333.1338081 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]acetamide
- InChI
- InChI=1S/C17H15N7O/c1-24-10-14(9-21-24)22-16-8-15(19-11-20-16)12-3-2-4-13(7-12)23-17(25)5-6-18/h2-4,7-11H,5H2,1H3,(H,23,25)(H,19,20,22)
- InChI Key
- QITBTULMDCPZHG-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
333.1338081 g/mol
Computed by RDKit
- logP
-
1.796
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
108.52 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.