4-(4-fluoroanilino)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004498
- Name
- 4-(4-fluoroanilino)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
- Molecular Formula
- C18H19FN6O2
- Molecular Weight
- 370.16 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluoroanilino)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
- InChI
- InChI=1S/C18H19FN6O2/c1-2-15(26)22-13-7-8-25(10-13)18-21-9-14(16(20)27)17(24-18)23-12-5-3-11(19)4-6-12/h2-6,9,13H,1,7-8,10H2,(H2,20,27)(H,22,26)(H,21,23,24)/t13-/m0/s1
- InChI Key
- PXQVFHJHXGIOIN-ZDUSSCGKSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
370.16 g/mol
Computed by RDKit
- logP
-
1.63
Computed by ALOGPS
- logS
-
-3.66
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
113.24 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.