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

CovInDB Inhibitor

CI007629

Name

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

Molecular Formula

C31H33FN8O2

Molecular Weight

568.2710505 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-(dimethylamino)-4-methyl-pent-2-enenitrile

InChI

InChI=1S/C31H33FN8O2/c1-31(2,38(3)4)16-20(17-33)30(41)39-14-8-9-21(18-39)40-29-26(28(34)35-19-36-29)27(37-40)24-13-12-23(15-25(24)32)42-22-10-6-5-7-11-22/h5-7,10-13,15-16,19,21H,8-9,14,18H2,1-4H3,(H2,34,35,36)/b20-16+/t21-/m1/s1

InChI Key

SVWDQRDLDOJCJH-ICFXLVBESA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

568.2710505 g/mol

Computed by RDKit

logP

4.07

Computed by ALOGPS

logS

-4.3

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

126.19 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.