M459-2854 Screening compound: ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

M459-2854 Screening compound: ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
M459-2854 Screening compound: ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound M459-2854
ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

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

M459-2854

Molecular Formula

C21H26N4O3S (C21 H26 N4 O3 S)

Compound Name

ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nc(N2CCCCCC2)ccn1)=O)=O

InChI

InChI=1S/C21H26N4O3S/c1-2-28-20(27)16-7-9-17(10-8-16)23-19(26)15-29-21-22-12-11-18(24-21)25-13-5-3-4-6-14-25/h7-12H,2-6,13-15H2,1H3,(H,23,26)

InChI Key

YYELRXXKDNVULT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.917

Distribution Coefficient, logD

4.916

Water Solubility, LogSw

-4.42

Polar Surface Area

64.842

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

1.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

References: we are preparing a list of scientific research reports with M459-2854 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M459-2854?
Check Price and Availability of M459-2854, 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 M459-2854 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M459-2854
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M459-2854
  • 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 M459-2854 available by request