2-cyano-N-[4-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006046
- Name
- 2-cyano-N-[4-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
- Molecular Formula
- C19H19N7O2
- Molecular Weight
- 377.1600228 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[4-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
- InChI
- InChI=1S/C19H19N7O2/c1-28-9-8-26-12-16(11-23-26)24-18-10-17(21-13-22-18)14-2-4-15(5-3-14)25-19(27)6-7-20/h2-5,10-13H,6,8-9H2,1H3,(H,25,27)(H,21,22,24)
- InChI Key
- IREABZYCZNLCRU-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1cc(Nc2cc(-c3ccc(NC(=O)CC#N)cc3)ncn2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.1600228 g/mol
Computed by RDKit
- logP
-
1.58
Computed by ALOGPS
- logS
-
-3.895
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
117.75 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.