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

CovInDB Inhibitor

CI007650

Name

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

Molecular Formula

C36H42FN9O3

Molecular Weight

667.3394644 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-[4-(2-methoxyethyl)piperazin-1-yl]-4-methyl-pent-2-enenitrile

InChI

InChI=1S/C36H42FN9O3/c1-36(2,45-16-14-43(15-17-45)18-19-48-3)21-25(22-38)35(47)44-13-7-8-26(23-44)46-34-31(33(39)40-24-41-34)32(42-46)29-12-11-28(20-30(29)37)49-27-9-5-4-6-10-27/h4-6,9-12,20-21,24,26H,7-8,13-19,23H2,1-3H3,(H2,39,40,41)/b25-21+/t26-/m1/s1

InChI Key

NIYAGZIDNIWGFF-KTTQDFBCSA-N

Canonical SMILES

COCCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

667.3394644 g/mol

Computed by RDKit

logP

4.04

Computed by ALOGPS

logS

-4.19

Computed by ALOGPS

Heavy Atom Count

49

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

138.66 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.