(Z)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-pent-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI007639
- Name
- (Z)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-pent-2-enenitrile
- Molecular Formula
- C29H28FN7O2
- Molecular Weight
- 525.2288514 g/mol
- Structure
-
- IUPAC Name
- (Z)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-pent-2-enenitrile
- InChI
- InChI=1S/C29H28FN7O2/c1-18(2)13-19(15-31)29(38)36-12-6-7-20(36)16-37-28-25(27(32)33-17-34-28)26(35-37)23-11-10-22(14-24(23)30)39-21-8-4-3-5-9-21/h3-5,8-11,13-14,17-18,20H,6-7,12,16H2,1-2H3,(H2,32,33,34)/b19-13-/t20-/m1/s1
- InChI Key
- BESYWHDYQFWATR-QRRJMBGHSA-N
- Canonical SMILES
- CC(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.2288514 g/mol
Computed by RDKit
- logP
-
4.07
Computed by ALOGPS
- logS
-
-4.45
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
122.95 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.