(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-(4-methyl-3-oxo-piperazin-1-yl)pent-2-enenitrile

CovInDB Inhibitor

CI007625

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-(4-methyl-3-oxo-piperazin-1-yl)pent-2-enenitrile

Molecular Formula

C34H36FN9O3

Molecular Weight

637.2925142 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-(4-methyl-3-oxo-piperazin-1-yl)pent-2-enenitrile

InChI

InChI=1S/C34H36FN9O3/c1-34(2,43-15-14-41(3)28(45)20-43)17-22(18-36)33(46)42-13-7-8-23(19-42)44-32-29(31(37)38-21-39-32)30(40-44)26-12-11-25(16-27(26)35)47-24-9-5-4-6-10-24/h4-6,9-12,16-17,21,23H,7-8,13-15,19-20H2,1-3H3,(H2,37,38,39)/b22-17+/t23-/m1/s1

InChI Key

SGXVGVKVFFHVGS-YHBLIXGUSA-N

Canonical SMILES

CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

637.2925142 g/mol

Computed by RDKit

logP

3.61

Computed by ALOGPS

logS

-4.19

Computed by ALOGPS

Heavy Atom Count

47

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

146.5 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.