N-[3-[[2-[2-methoxy-4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004339
- Name
- N-[3-[[2-[2-methoxy-4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C27H31N7O3
- Molecular Weight
- 501.25 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[2-methoxy-4-(1-methyl-4-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C27H31N7O3/c1-4-25(35)29-20-6-5-7-21(17-20)30-27(36)33-24-10-13-28-26(32-24)31-22-9-8-19(16-23(22)37-3)18-11-14-34(2)15-12-18/h4-10,13,16-18H,1,11-12,14-15H2,2-3H3,(H,29,35)(H3,28,30,31,32,33,36)
- InChI Key
- BEVNNPWOPWBYBX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
501.25 g/mol
Computed by RDKit
- logP
-
3.57
Computed by ALOGPS
- logS
-
-4.65
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.51 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.