(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile

CovInDB Inhibitor

CI007631

Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile

Molecular Formula

C30H28FN7O3

Molecular Weight

553.223766 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile

InChI

InChI=1S/C30H28FN7O3/c1-30(16-40-17-30)13-19(14-32)29(39)37-11-5-6-20(15-37)38-28-25(27(33)34-18-35-28)26(36-38)23-10-9-22(12-24(23)31)41-21-7-3-2-4-8-21/h2-4,7-10,12-13,18,20H,5-6,11,15-17H2,1H3,(H2,33,34,35)/b19-13+/t20-/m1/s1

InChI Key

BMFRDFRBBMJVMK-UMSHPIDHSA-N

Canonical SMILES

CC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)COC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

553.223766 g/mol

Computed by RDKit

logP

3.67

Computed by ALOGPS

logS

-4.31

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

132.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.