2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

CovInDB Inhibitor

CI004668

Name

2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Molecular Formula

C₂₅H₂₅N₅O₃

Molecular Weight

443.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

2-(4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

InChI

InChI=1S/C25H25N5O3/c1-2-21(31)29-14-17(15-29)20-12-13-27-25-22(24(26)32)23(28-30(20)25)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17,20,27H,1,12-15H2,(H2,26,32)

InChI Key

PKGJEJSOPQZJNR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.2 g/mol

Computed by RDKit

logP

3.01

Computed by ALOGPS

logS

-4.16

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

102.48 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.