1-[3-[4-amino-5-(3,5-dimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004982
- Name
- 1-[3-[4-amino-5-(3,5-dimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C21H23N5O3
- Molecular Weight
- 393.1800896 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-amino-5-(3,5-dimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H23N5O3/c1-4-18(27)25-6-5-14(10-25)26-11-17(19-20(22)23-12-24-21(19)26)13-7-15(28-2)9-16(8-13)29-3/h4,7-9,11-12,14H,1,5-6,10H2,2-3H3,(H2,22,23,24)
- InChI Key
- FDFIYCHWANQGQG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2cc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
393.1800896 g/mol
Computed by RDKit
- logP
-
2.51
Computed by ALOGPS
- logS
-
-3.703
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
95.5 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.