N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006590
Name
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Molecular Formula
C39H35ClFN7O2
Molecular Weight
687.2524793 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C39H35ClFN7O2/c1-3-34(49)44-29-9-5-7-27(21-29)35-36-38(45-30-12-15-33(32(40)22-30)50-23-25-6-4-8-28(41)20-25)42-24-43-39(36)46-37(35)26-10-13-31(14-11-26)48-18-16-47(2)17-19-48/h3-15,20-22,24H,1,16-19,23H2,2H3,(H,44,49)(H2,42,43,45,46)
InChI Key
BWUDFDISHJZZSP-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

687.2524793 g/mol

Computed by RDKit

logP

7.043

Computed by ALOGPS

logS

-7.424

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

7

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

98.41 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC3177589

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.