(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(p-tolyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-isopropyl-prop-2-enamide

CovInDB Inhibitor

CI004922

Name

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(p-tolyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-isopropyl-prop-2-enamide

Molecular Formula

C₂₃H₂₃N₇O

Molecular Weight

413.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(p-tolyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-isopropyl-prop-2-enamide

InChI

InChI=1S/C23H23N7O/c24-12-17(11-15-8-9-15)23(31)29-10-4-7-18(13-29)30-22-19(21(25)26-14-27-22)20(28-30)16-5-2-1-3-6-16/h1-3,5-6,11,14-15,18H,4,7-10,13H2,(H2,25,26,27)/b17-11+/t18-/m0/s1

InChI Key

QOUZBCXZZSQSCS-RLGUWMIQSA-N

Canonical SMILES

N#C/C(=C\C1CC1)C(=O)N1CCC[C@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

413.2 g/mol

Computed by RDKit

logP

1.83

Computed by ALOGPS

logS

-3.89

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

113.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.