1-[4-[[[5-(3-isopropoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008001
- Name
- 1-[4-[[[5-(3-isopropoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C22H30N6O3
- Molecular Weight
- 426.2379388 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-(3-isopropoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C22H30N6O3/c1-4-18(29)27-7-5-15(6-8-27)9-23-20-19-17(10-24-21(19)26-13-25-20)22(30)28-11-16(12-28)31-14(2)3/h4,10,13-16H,1,5-9,11-12H2,2-3H3,(H2,23,24,25,26)
- InChI Key
- ZAHGZRANGUGIQR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(OC(C)C)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
426.2379388 g/mol
Computed by RDKit
- logP
-
1.9
Computed by ALOGPS
- logS
-
-3.53
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
103.45 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.