N-[(3S,4S)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004241
- Name
- N-[(3S,4S)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
- Molecular Formula
- C19H24FN9O
- Molecular Weight
- 413.21 g/mol
- Structure
-
- IUPAC Name
- N-[(3S,4S)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)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,(H,24,30)(H,23,25,26)/t13-,14-/m0/s1
- InChI Key
- IRMHXRHXLFRZFM-KBPBESRZSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@@H]1F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
413.21 g/mol
Computed by RDKit
- logP
-
1.99
Computed by ALOGPS
- logS
-
-2.79
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.