(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI004925
- Name
- (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile
- Molecular Formula
- C27H25N7O
- Molecular Weight
- 463.21 g/mol
- Structure
-
- IUPAC Name
- (E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropyl-prop-2-enenitrile
- InChI
- InChI=1S/C27H25N7O/c28-14-19(13-17-10-11-17)27(35)33-12-4-7-20(15-33)34-26-23(25(29)30-16-31-26)24(32-34)22-9-3-6-18-5-1-2-8-21(18)22/h1-3,5-6,8-9,13,16-17,20H,4,7,10-12,15H2,(H2,29,30,31)/b19-13+/t20-/m0/s1
- InChI Key
- BBUXQPJITSSLSS-ACSPXDACSA-N
- Canonical SMILES
- N#C/C(=C\C1CC1)C(=O)N1CCC[C@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.21 g/mol
Computed by RDKit
- logP
-
4.19
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
113.72 Å2
Computed by RDKit
3D Structure
Show Warhead
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.