(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-pent-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI007641
- Name
- (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-pent-2-enenitrile
- Molecular Formula
- C35H40FN9O2
- Molecular Weight
- 637.3288997 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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-pent-2-enenitrile
- InChI
- InChI=1S/C35H40FN9O2/c1-22-18-44(19-23(2)41-22)35(3,4)16-24(17-37)34(46)43-14-8-9-25(20-43)45-33-30(32(38)39-21-40-33)31(42-45)28-13-12-27(15-29(28)36)47-26-10-6-5-7-11-26/h5-7,10-13,15-16,21-23,25,41H,8-9,14,18-20H2,1-4H3,(H2,38,39,40)/b24-16+/t22-,23+,25-/m1/s1
- InChI Key
- DEUQAIWVYRNFIH-ZUCHBTRJSA-N
- Canonical SMILES
- C[C@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@@H](C)N1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
637.3288997 g/mol
Computed by RDKit
- logP
-
3.25
Computed by ALOGPS
- logS
-
-4.33
Computed by ALOGPS
- Heavy Atom Count
-
47
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.