N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006591
- Name
- N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C38H35ClN8O2
- Molecular Weight
- 670.25715 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C38H35ClN8O2/c1-3-33(48)43-27-9-6-7-26(21-27)34-35-37(44-28-12-15-32(31(39)22-28)49-23-29-8-4-5-16-40-29)41-24-42-38(35)45-36(34)25-10-13-30(14-11-25)47-19-17-46(2)18-20-47/h3-16,21-22,24H,1,17-20,23H2,2H3,(H,43,48)(H2,41,42,44,45)
- InChI Key
- MTTICWAYROVIKZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
670.25715 g/mol
Computed by RDKit
- logP
-
6.131
Computed by ALOGPS
- logS
-
-6.191
Computed by ALOGPS
- Heavy Atom Count
-
49
Computed by RDKit
- Ring Count
-
7
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
111.3 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.