5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[5-chloro-4-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

CovInDB Inhibitor

CI001600

Name

5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[5-chloro-4-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Molecular Formula

C₃₅H₄₇ClN₁₀O₆S

Molecular Weight

771.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[5-chloro-4-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

InChI

InChI=1S/C35H47ClN10O6S/c1-2-30(47)41-25-7-5-6-24(18-25)19-38-33-27(36)21-39-34(45-33)42-26-20-40-46(22-26)11-13-51-15-17-52-16-14-50-12-10-37-31(48)9-4-3-8-29-32-28(23-53-29)43-35(49)44-32/h2,5-7,18,20-22,28-29,32H,1,3-4,8-17,19,23H2,(H,37,48)(H,41,47)(H2,43,44,49)(H2,38,39,42,45)/t28-,29-,32-/m0/s1

InChI Key

GEFQQWLDJYHNNX-OLWNVYNHSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

771.3 g/mol

Computed by RDKit

logP

3.55

Computed by ALOGPS

logS

-4.92

Computed by ALOGPS

Heavy Atom Count

53

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

13

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

24

Computed by RDKit

Topological Polar Surface Area

194.68 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.