E726-0229 Screening compound: ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate

E726-0229 Screening compound: ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate
E726-0229 Screening compound: ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E726-0229
ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-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

E726-0229

Molecular Formula

C16H21N7O4S (C16 H21 N7 O4 S)

Compound Name

ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate

IUPAC name

ethyl 4-amino-2-[({[1-ethyl-3-(methylcarbamoyl)-1H-pyrazol-4-yl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate

SMILES

CCn1nc(C(NC)=O)c(NC(CSc(nc2)nc(N)c2C(OCC)=O)=O)c1

InChI

InChI=1S/C16H21N7O4S/c1-4-23-7-10(12(22-23)14(25)18-3)20-11(24)8-28-16-19-6-9(13(17)21-16)15(26)27-5-2/h6-7H,4-5,8H2,1-3H3,(H,18,25)(H,20,24)(H2,17,19,21)

InChI Key

WJORBGWAEBRJCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14912783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-0.276

Distribution Coefficient, logD

-0.369

Water Solubility, LogSw

-1.89

Polar Surface Area

121.567

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

E726-0229 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E726-0229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E726-0229?
Check Price and Availability of E726-0229, 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 E726-0229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E726-0229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E726-0229
  • 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 E726-0229 available by request