N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006598
- Name
- N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H21ClFN5O2
- Molecular Weight
- 513.1367808 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H21ClFN5O2/c1-2-25(36)34-20-8-4-6-18(12-20)22-14-31-27-26(22)28(33-16-32-27)35-21-9-10-24(23(29)13-21)37-15-17-5-3-7-19(30)11-17/h2-14,16H,1,15H2,(H,34,36)(H2,31,32,33,35)
- InChI Key
- MDNGPBPCFVWBAL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.1367808 g/mol
Computed by RDKit
- logP
-
6.046
Computed by ALOGPS
- logS
-
-7.52
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
91.93 Å2
Computed by RDKit
3D Structure
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.