N-[3-[3-isopropyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006584
- Name
- N-[3-[3-isopropyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C29H32N6O2
- Molecular Weight
- 496.2586743 g/mol
- Structure
-
- IUPAC Name
- N-[3-[3-isopropyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H32N6O2/c1-5-24(36)31-22-8-6-7-21(17-22)25-26-28(30-18-35(19(2)3)29(26)37)32-27(25)20-9-11-23(12-10-20)34-15-13-33(4)14-16-34/h5-12,17-19,32H,1,13-16H2,2-4H3,(H,31,36)
- InChI Key
- CDHCIFPMFKCLCH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C(C)C)c(=O)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
496.2586743 g/mol
Computed by RDKit
- logP
-
3.706
Computed by ALOGPS
- logS
-
-3.997
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
86.26 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.