2-cyano-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI006035
- Name
- 2-cyano-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
- Molecular Formula
- C18H17N7O2
- Molecular Weight
- 363.1443728 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[3-[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]acetamide
- InChI
- InChI=1S/C18H17N7O2/c19-5-4-18(27)24-14-3-1-2-13(8-14)16-9-17(21-12-20-16)23-15-10-22-25(11-15)6-7-26/h1-3,8-12,26H,4,6-7H2,(H,24,27)(H,20,21,23)
- InChI Key
- ZVSVRONQWAYMCS-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
363.1443728 g/mol
Computed by RDKit
- logP
-
1.297
Computed by ALOGPS
- logS
-
-3.642
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
128.75 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.