N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004391
- Name
- N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C26H27N7O5
- Molecular Weight
- 517.21 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H27N7O5/c1-3-23(34)28-18-5-4-6-19(16-18)29-26(36)32-22-9-10-27-25(31-22)30-20-8-7-17(15-21(20)37-2)24(35)33-11-13-38-14-12-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H3,27,29,30,31,32,36)
- InChI Key
- FOHMSRQIKUEZRX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
517.21 g/mol
Computed by RDKit
- logP
-
2.43
Computed by ALOGPS
- logS
-
-4.28
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
146.81 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.