N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

CovInDB Inhibitor

CI005343

Name

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

Molecular Formula

C₃₂H₃₂N₁₀O₃

Molecular Weight

604.2658849 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

InChI

InChI=1S/C32H32N10O3/c1-4-28(44)36-22-6-5-7-24(16-22)45-31-29-25(26-18-34-19-27(33-3)38-26)17-35-30(29)39-32(40-31)37-21-8-10-23(11-9-21)42-14-12-41(13-15-42)20(2)43/h4-11,16-19H,1,12-15H2,2-3H3,(H,33,38)(H,36,44)(H2,35,37,39,40)

InChI Key

AEVLGRUERFARKD-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

604.2658849 g/mol

Computed by RDKit

logP

5.039

Computed by ALOGPS

logS

-6.568

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

153.29 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.