1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005347
- Name
- 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C31H38N10O2
- Molecular Weight
- 582.3179205 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C31H38N10O2/c1-4-27(42)41-12-6-7-23(20-41)43-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-8-10-22(11-9-21)40-15-13-39(5-2)14-16-40/h4,8-11,17-19,23H,1,5-7,12-16,20H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m1/s1
- InChI Key
- XPQGFWNRDJTDAQ-HSZRJFAPSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
582.3179205 g/mol
Computed by RDKit
- logP
-
5.165
Computed by ALOGPS
- logS
-
-4.499
Computed by ALOGPS
- Heavy Atom Count
-
43
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
127.43 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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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.