N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006592
- Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C41H36N8O3
- Molecular Weight
- 688.291037 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C41H36N8O3/c1-3-34(50)44-30-8-6-7-28(23-30)35-36-38(45-29-15-11-26(12-16-29)24-49-40(51)32-9-4-5-10-33(32)41(49)52)42-25-43-39(36)46-37(35)27-13-17-31(18-14-27)48-21-19-47(2)20-22-48/h3-18,23,25H,1,19-22,24H2,2H3,(H,44,50)(H2,42,43,45,46)
- InChI Key
- AQFZJOYINHZVKG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
688.291037 g/mol
Computed by RDKit
- logP
-
6.124
Computed by ALOGPS
- logS
-
-7.74
Computed by ALOGPS
- Heavy Atom Count
-
52
Computed by RDKit
- Ring Count
-
8
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
126.56 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.