1-[(3S)-3-[4-amino-3-(2,6-dimethyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI008332

Name

1-[(3S)-3-[4-amino-3-(2,6-dimethyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C27H28N6O2

Molecular Weight

468.2273741 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(3S)-3-[4-amino-3-(2,6-dimethyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C27H28N6O2/c1-4-22(34)32-12-8-9-19(15-32)33-27-24(26(28)29-16-30-27)25(31-33)23-17(2)13-21(14-18(23)3)35-20-10-6-5-7-11-20/h4-7,10-11,13-14,16,19H,1,8-9,12,15H2,2-3H3,(H2,28,29,30)/t19-/m0/s1

InChI Key

XNVVTSSPSNFSCT-IBGZPJMESA-N

Canonical SMILES

C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

468.2273741 g/mol

Computed by RDKit

logP

4.22

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

35

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

5

Computed by RDKit

Topological Polar Surface Area

99.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.