(E)-4-(dimethylamino)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003702
- Name
- (E)-4-(dimethylamino)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- Molecular Formula
- C25H25N7O
- Molecular Weight
- 439.21 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-N-[4-[4-(2-pyridylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- InChI
- InChI=1S/C25H25N7O/c1-32(2)13-5-7-24(33)31-23-15-21-22(16-27-23)28-17-29-25(21)30-19-10-8-18(9-11-19)14-20-6-3-4-12-26-20/h3-12,15-17H,13-14H2,1-2H3,(H,27,31,33)(H,28,29,30)/b7-5+
- InChI Key
- JABKEJXCSLSSEV-FNORWQNLSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
439.21 g/mol
Computed by RDKit
- logP
-
2.98
Computed by ALOGPS
- logS
-
-4.76
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
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
-
95.93 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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.