(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-morpholino-pent-2-enenitrile

CovInDB Inhibitor

CI007643

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-morpholino-pent-2-enenitrile

Molecular Formula

C33H35FN8O3

Molecular Weight

610.2816152 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-morpholino-pent-2-enenitrile

InChI

InChI=1S/C33H35FN8O3/c1-33(2,41-13-15-44-16-14-41)18-22(19-35)32(43)40-12-6-7-23(20-40)42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/b22-18+/t23-/m1/s1

InChI Key

KYLMVBZZOSOHLD-OEZHIIBRSA-N

Canonical SMILES

CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

610.2816152 g/mol

Computed by RDKit

logP

3.99

Computed by ALOGPS

logS

-4.22

Computed by ALOGPS

Heavy Atom Count

45

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

135.42 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.