1-[(3R)-3-[4-amino-3-[2,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI003863

Name

1-[(3R)-3-[4-amino-3-[2,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₆H₂₃Cl₂FN₆O₂

Molecular Weight

540.12 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[2,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C26H23Cl2FN6O2/c1-2-22(36)34-8-4-7-17(12-34)35-26-23(25(30)31-14-32-26)24(33-35)18-10-20(28)21(11-19(18)27)37-13-15-5-3-6-16(29)9-15/h2-3,5-6,9-11,14,17H,1,4,7-8,12-13H2,(H2,30,31,32)/t17-/m1/s1

InChI Key

DRFFMFBUJSTTDZ-QGZVFWFLSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3cc(Cl)c(OCc4cccc(F)c4)cc3Cl)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

540.12 g/mol

Computed by RDKit

logP

4.74

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

99.16 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.