(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006032
- Name
- (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C21H25N7O
- Molecular Weight
- 391.2120584 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C21H25N7O/c1-4-6-21(29)26-17-8-5-7-16(11-17)19-12-20(23-15-22-19)25-18-13-24-28(14-18)10-9-27(2)3/h4-8,11-15H,9-10H2,1-3H3,(H,26,29)(H,22,23,25)/b6-4+
- InChI Key
- JVYKWDYSMIWDLT-GQCTYLIASA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
391.2120584 g/mol
Computed by RDKit
- logP
-
2.726
Computed by ALOGPS
- logS
-
-4.422
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
87.97 Å2
Computed by RDKit
3D Structure
targets
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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.