N-[3-[7-(cyclopropylmethyl)-2-[[6-(dimethylamino)-3-pyridyl]amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003631
- Name
- N-[3-[7-(cyclopropylmethyl)-2-[[6-(dimethylamino)-3-pyridyl]amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H26N8O2
- Molecular Weight
- 470.22 g/mol
- Structure
-
- IUPAC Name
- N-[3-[7-(cyclopropylmethyl)-2-[[6-(dimethylamino)-3-pyridyl]amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H26N8O2/c1-4-22(34)28-17-6-5-7-19(12-17)33-23-20(32(25(33)35)15-16-8-9-16)14-27-24(30-23)29-18-10-11-21(26-13-18)31(2)3/h4-7,10-14,16H,1,8-9,15H2,2-3H3,(H,28,34)(H,27,29,30)
- InChI Key
- XFWTZWZGKYMNJC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(N(C)C)nc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
470.22 g/mol
Computed by RDKit
- logP
-
2.96
Computed by ALOGPS
- logS
-
-4.17
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
109.97 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 |
|---|
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.