1-[4-[[5-[2-(methylamino)-4-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005352
- Name
- 1-[4-[[5-[2-(methylamino)-4-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C30H34N8O3
- Molecular Weight
- 554.2753869 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-[2-(methylamino)-4-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C30H34N8O3/c1-3-26(39)38-12-9-23(10-13-38)41-29-27-24(20-8-11-32-25(18-20)31-2)19-33-28(27)35-30(36-29)34-21-4-6-22(7-5-21)37-14-16-40-17-15-37/h3-8,11,18-19,23H,1,9-10,12-17H2,2H3,(H,31,32)(H2,33,34,35,36)
- InChI Key
- JHSHKERQDYXVKN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccnc(NC)c4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
554.2753869 g/mol
Computed by RDKit
- logP
-
4.717
Computed by ALOGPS
- logS
-
-6.056
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.53 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.