N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006611
- Name
- N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C34H31N7O4
- Molecular Weight
- 601.2437525 g/mol
- Structure
-
- IUPAC Name
- N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C34H31N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h4-14,17-18,20H,1,15-16,19H2,2-3H3,(H,39,42)(H2,35,36,37,38)
- InChI Key
- IVWHTIHFZVYEIN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCN(C)C
- Cocrystal structures
- 6TG1
Calculated Properties
- Molecular Weight
-
601.2437525 g/mol
Computed by RDKit
- logP
-
4.77
Computed by ALOGPS
- logS
-
-7.622
Computed by ALOGPS
- Heavy Atom Count
-
45
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
132.55 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.