N-[3-[[2-[4-(diethylamino)-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004395
- Name
- N-[3-[[2-[4-(diethylamino)-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- Molecular Formula
- C25H29N7O3
- Molecular Weight
- 475.23 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(diethylamino)-2-methoxy-anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H29N7O3/c1-5-23(33)27-17-9-8-10-18(15-17)28-25(34)31-22-13-14-26-24(30-22)29-20-12-11-19(16-21(20)35-4)32(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3,(H,27,33)(H3,26,28,29,30,31,34)
- InChI Key
- TXXKGJZYRJUPQR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(CC)CC)cc3OC)n2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
475.23 g/mol
Computed by RDKit
- logP
-
3.47
Computed by ALOGPS
- logS
-
-4.53
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
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.