4-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004442
- Name
- 4-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
- Molecular Formula
- C25H31N7O4
- Molecular Weight
- 493.24 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
- InChI
- InChI=1S/C25H31N7O4/c1-4-21(33)28-19-9-10-31(14-19)25-27-11-20(22(26)34)23(30-25)29-18-7-5-17(6-8-18)24(35)32-12-15(2)36-16(3)13-32/h4-8,11,15-16,19H,1,9-10,12-14H2,2-3H3,(H2,26,34)(H,28,33)(H,27,29,30)/t15?,16?,19-/m0/s1
- InChI Key
- LEVFSNASLBAQKJ-RJYAGPCLSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
493.24 g/mol
Computed by RDKit
- logP
-
1.98
Computed by ALOGPS
- logS
-
-3.7
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
142.78 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.