N-benzyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007976
- Name
- N-benzyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- Molecular Formula
- C23H26N6O2
- Molecular Weight
- 418.2117241 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
- InChI
- InChI=1S/C23H26N6O2/c1-2-19(30)29-10-8-17(9-11-29)12-24-21-20-18(14-25-22(20)28-15-27-21)23(31)26-13-16-6-4-3-5-7-16/h2-7,14-15,17H,1,8-13H2,(H,26,31)(H2,24,25,27,28)
- InChI Key
- XVGQQEXUVPMTGT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)NCc4ccccc4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
418.2117241 g/mol
Computed by RDKit
- logP
-
2.41
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
7
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.