(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

CovInDB Inhibitor

CI007627

Name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

Molecular Formula

C36H42FN9O2

Molecular Weight

651.3445498 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]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

InChI

InChI=1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1

InChI Key

ZKIWYNDTGRBYQF-XFQLKDJXSA-N

Canonical SMILES

C[C@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@@H](C)N1C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

651.3445498 g/mol

Computed by RDKit

logP

4.27

Computed by ALOGPS

logS

-4.26

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

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

129.43 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.