5223-7813 Screening compound: ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

5223-7813 Screening compound: ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
5223-7813 Screening compound: ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5223-7813
ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5223-7813

Molecular Formula

C20H17N5O2S (C20 H17 N5 O2 S)

Compound Name

ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

IUPAC name

ethyl 7-(4-cyanophenyl)-5-methyl-2-(thiophen-2-yl)-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxylate

SMILES

CCOC(C1=C(C)Nc2nc(-c3cccs3)nn2C1c(cc1)ccc1C#N)=O

InChI

InChI=1S/C20H17N5O2S/c1-3-27-19(26)16-12(2)22-20-23-18(15-5-4-10-28-15)24-25(20)17(16)14-8-6-13(11-21)7-9-14/h4-10,17H,3H2,1-2H3,(H,22,23,24)/t17-/m0/s1

InChI Key

SYIHJRPDLYYHJO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD05716502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.902

Distribution Coefficient, logD

3.883

Water Solubility, LogSw

-3.98

Polar Surface Area

75.606

Acid Dissociation Constant (pKa)

8.73

Base Dissociation Constant (pKb)

-4.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

5223-7813 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5223-7813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5223-7813?
Check Price and Availability of 5223-7813, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5223-7813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5223-7813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5223-7813
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5223-7813 available by request