S836-1789 Screening compound: N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide

S836-1789 Screening compound: N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide
S836-1789 Screening compound: N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S836-1789
N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide

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

S836-1789

Molecular Formula

C13H17N5O2 (C13 H17 N5 O2)

Compound Name

N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide

IUPAC name

(3S4S)-N-(cyanomethyl)-4-(methoxymethyl)-1-(pyrimidin-2-yl)pyrrolidine-3-carboxamide

SMILES

COC[C@@H](CN(C1)c2ncccn2)[C@H]1C(NCC#N)=O

InChI

InChI=1S/C13H17N5O2/c1-20-9-10-7-18(13-16-4-2-5-17-13)8-11(10)12(19)15-6-3-14/h2,4-5,10-11H,6-9H2,1H3,(H,15,19)/t10-,11+/m1/s1

InChI Key

VJJSAPPJWUBTFU-MNOVXSKESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

275.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.011

Distribution Coefficient, logD

-0.011

Water Solubility, LogSw

-1.77

Polar Surface Area

72.728

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

9.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.85

S836-1789 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S836-1789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S836-1789?
Check Price and Availability of S836-1789, 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 S836-1789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S836-1789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S836-1789
  • 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 S836-1789 available by request