8014-9434 Screening compound: 4-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

8014-9434 Screening compound: 4-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile
8014-9434 Screening compound: 4-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9434
4-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

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

8014-9434

Molecular Formula

C18H17ClFN5O2S (C18 H17 ClFN5 O2 S)

Compound Name

4-({7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

IUPAC name

4-({7-[(2-chloro-6-fluorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)butanenitrile

SMILES

CN(c1c(C(N2C)=O)n(Cc(c(F)ccc3)c3Cl)c(SCCCC#N)n1)C2=O

InChI

InChI=1S/C18H17ClFN5O2S/c1-23-15-14(16(26)24(2)18(23)27)25(17(22-15)28-9-4-3-8-21)10-11-12(19)6-5-7-13(11)20/h5-7H,3-4,9-10H2,1-2H3

InChI Key

DUYSWWLXBSKAEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03821134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.064

Distribution Coefficient, logD

3.064

Water Solubility, LogSw

-3.52

Polar Surface Area

60.778

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8014-9434 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8014-9434 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9434?
Check Price and Availability of 8014-9434, 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 8014-9434 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9434
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9434
  • 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 8014-9434 available by request