N-[4-(3-chloro-4-fluoro-anilino)-7-[(E)-4-morpholinobut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002126
- Name
- N-[4-(3-chloro-4-fluoro-anilino)-7-[(E)-4-morpholinobut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
- Molecular Formula
- C24H24ClFN6O2
- Molecular Weight
- 482.16 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-4-fluoro-anilino)-7-[(E)-4-morpholinobut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C24H24ClFN6O2/c1-2-21(33)30-23-16(5-3-4-8-32-9-11-34-12-10-32)13-20-22(31-23)24(28-15-27-20)29-17-6-7-19(26)18(25)14-17/h2-3,5-7,13-15H,1,4,8-12H2,(H,27,28,29)(H,30,31,33)/b5-3+
- InChI Key
- DWKWPKBAUKFSKF-HWKANZROSA-N
- Canonical SMILES
- C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.16 g/mol
Computed by RDKit
- logP
-
3.92
Computed by ALOGPS
- logS
-
-4.71
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
92.27 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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.