(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-yl-pent-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI007647
- Name
- (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-yl-pent-2-enenitrile
- Molecular Formula
- C33H36FN9O2
- Molecular Weight
- 609.2975996 g/mol
- Structure
-
- IUPAC Name
- (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-yl-pent-2-enenitrile
- InChI
- InChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/b22-18+/t23-/m1/s1
- InChI Key
- HGXITWGZZVLXPJ-OEZHIIBRSA-N
- Canonical SMILES
- CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
609.2975996 g/mol
Computed by RDKit
- logP
-
2.65
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
45
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
138.22 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.