1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI004043

Name

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₇H₂₉N₇O₂

Molecular Weight

483.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C27H29N7O2/c1-4-23(35)33-12-6-9-21(14-33)34-27-24(26(28)29-16-30-27)25(32-34)19-10-11-22(17(2)13-19)36-15-20-8-5-7-18(3)31-20/h4-5,7-8,10-11,13,16,21H,1,6,9,12,14-15H2,2-3H3,(H2,28,29,30)/t21-/m1/s1

InChI Key

MYXGGCWPPHSZSX-OAQYLSRUSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.24 g/mol

Computed by RDKit

logP

3.73

Computed by ALOGPS

logS

-4.51

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

112.05 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.