N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006605
- Name
- N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C34H27N5O2
- Molecular Weight
- 537.2164751 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C34H27N5O2/c1-2-30(40)38-27-15-9-14-25(20-27)29-21-35-33-31(29)34(37-22-36-33)39-26-16-18-28(19-17-26)41-32(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h2-22,32H,1H2,(H,38,40)(H2,35,36,37,39)
- InChI Key
- MJWAOOZOZOALNY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
537.2164751 g/mol
Computed by RDKit
- logP
-
6.596
Computed by ALOGPS
- logS
-
-6.372
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
91.93 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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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.