Y021-1957 Screening compound: N-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-ethylhexanoyl)-N'-[2-(1H-indol-3-yl)ethyl]guanidine

Y021-1957 Screening compound: N-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-ethylhexanoyl)-N'-[2-(1H-indol-3-yl)ethyl]guanidine
Y021-1957 Screening compound: N-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-ethylhexanoyl)-N'-[2-(1H-indol-3-yl)ethyl]guanidine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-1957
N-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-ethylhexanoyl)-N'-[2-(1H-indol-3-yl)ethyl]guanidine

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

Y021-1957

Molecular Formula

C25H34N6O (C25 H34 N6 O)

Compound Name

N-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-ethylhexanoyl)-N'-[2-(1H-indol-3-yl)ethyl]guanidine

IUPAC name

N-[(E)-[(46-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylhexanamide

SMILES

CCCCC(CC)C(/N=C(\NCCc1c[nH]c2c1cccc2)/Nc1nc(C)cc(C)n1)=O

InChI

InChI=1S/C25H34N6O/c1-5-7-10-19(6-2)23(32)30-24(31-25-28-17(3)15-18(4)29-25)26-14-13-20-16-27-22-12-9-8-11-21(20)22/h8-9,11-12,15-16,19,27H,5-7,10,13-14H2,1-4H3,(H2,26,28,29,30,31,32)/t19-/m0/s1

InChI Key

GQFDOEZDCBCAST-IBGZPJMESA-N

MDL Number (MFCD)

MFCD06650298

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.823

Distribution Coefficient, logD

4.556

Water Solubility, LogSw

-4.79

Polar Surface Area

71.153

Acid Dissociation Constant (pKa)

8.97

Base Dissociation Constant (pKb)

7.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

Y021-1957 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with Y021-1957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-1957?
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What is the minimum amount of Y021-1957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-1957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-1957
  • 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 Y021-1957 available by request