N-[3-[4-isobutoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006589
- Name
- N-[3-[4-isobutoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H34N6O2
- Molecular Weight
- 510.2743243 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-isobutoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H34N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h5-12,17,19-20H,1,13-16,18H2,2-4H3,(H,33,37)(H,31,32,34)
- InChI Key
- QRJKAQZHNICDSB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
510.2743243 g/mol
Computed by RDKit
- logP
-
5.233
Computed by ALOGPS
- logS
-
-4.758
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
86.38 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.