N-phenyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007977
- Name
- N-phenyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- Molecular Formula
- C22H24N6O2
- Molecular Weight
- 404.196074 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- InChI
- InChI=1S/C22H24N6O2/c1-2-18(29)28-10-8-15(9-11-28)12-23-20-19-17(13-24-21(19)26-14-25-20)22(30)27-16-6-4-3-5-7-16/h2-7,13-15H,1,8-12H2,(H,27,30)(H2,23,24,25,26)
- InChI Key
- WFARWXNEDQDWDX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)Nc4ccccc4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.196074 g/mol
Computed by RDKit
- logP
-
2.46
Computed by ALOGPS
- logS
-
-4.1
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
103.01 Å2
Computed by RDKit
3D Structure
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.