N-[(3R,4R)-1-[6-[(3-ethyl-1-methyl-pyrazol-4-yl)amino]-9-isopropyl-purin-2-yl]-4-fluoro-pyrrolidin-3-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004313
- Name
- N-[(3R,4R)-1-[6-[(3-ethyl-1-methyl-pyrazol-4-yl)amino]-9-isopropyl-purin-2-yl]-4-fluoro-pyrrolidin-3-yl]prop-2-enamide
- Molecular Formula
- C21H28FN9O
- Molecular Weight
- 441.24 g/mol
- Structure
-
- IUPAC Name
- N-[(3R,4R)-1-[6-[(3-ethyl-1-methyl-pyrazol-4-yl)amino]-9-isopropyl-purin-2-yl]-4-fluoro-pyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C21H28FN9O/c1-6-14-16(9-29(5)28-14)25-19-18-20(31(11-23-18)12(3)4)27-21(26-19)30-8-13(22)15(10-30)24-17(32)7-2/h7,9,11-13,15H,2,6,8,10H2,1,3-5H3,(H,24,32)(H,25,26,27)/t13-,15-/m1/s1
- InChI Key
- ODFSNABUETZLTN-UKRRQHHQSA-N
- Canonical SMILES
- C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
441.24 g/mol
Computed by RDKit
- logP
-
3.08
Computed by ALOGPS
- logS
-
-2.97
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
7
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.