1-[(3S,4S)-3-fluoro-4-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004237
- Name
- 1-[(3S,4S)-3-fluoro-4-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C19H24FN9O
- Molecular Weight
- 413.21 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S,4S)-3-fluoro-4-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C19H24FN9O/c1-5-15(30)28-8-13(20)14(9-28)24-19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H2,23,24,25,26)/t13-,14-/m0/s1
- InChI Key
- UDXYTRLHPLDWEW-KBPBESRZSA-N
- Canonical SMILES
- C=CC(=O)N1C[C@H](F)[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
413.21 g/mol
Computed by RDKit
- logP
-
2.25
Computed by ALOGPS
- logS
-
-2.81
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
105.79 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.