3-[4-Amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

CovInDB Inhibitor

CI001305

Name

3-[4-Amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

Molecular Formula

C₃₆H₄₆N₁₀O₂

Molecular Weight

650.8 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isopropylphenyl)benzamide

InChI

InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1

InChI Key

KFLRDJSBPGBGOL-JLRXKOEZSA-N

Canonical SMILES

CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

650.8 g/mol

Computed by RDKit

logP

2.83

Computed by ALOGPS

logS

-4.61

Computed by ALOGPS

Heavy Atom Count

48

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

151.53 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.