1-[(3R)-3-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004266
- Name
- 1-[(3R)-3-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C19H25N9O
- Molecular Weight
- 395.22 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C19H25N9O/c1-5-15(29)27-7-6-13(10-27)23-19-24-17(22-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H2,22,23,24,25)/t13-/m1/s1
- InChI Key
- SJHPNQOMRBXBFI-CYBMUJFWSA-N
- Canonical SMILES
- C=CC(=O)N1CC[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
-
395.22 g/mol
Computed by RDKit
- logP
-
1.97
Computed by ALOGPS
- logS
-
-2.75
Computed by ALOGPS
- Heavy Atom Count
-
29
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.