D513-3599 Screening compound: 4-chloro-N-[(4-cyanophenyl)methyl]-N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzene-1-sulfonamide

D513-3599 Screening compound: 4-chloro-N-[(4-cyanophenyl)methyl]-N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzene-1-sulfonamide
D513-3599 Screening compound: 4-chloro-N-[(4-cyanophenyl)methyl]-N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D513-3599
4-chloro-N-[(4-cyanophenyl)methyl]-N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzene-1-sulfonamide

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

D513-3599

Molecular Formula

C21H17ClN6O2S (C21 H17 ClN6 O2 S)

Compound Name

4-chloro-N-[(4-cyanophenyl)methyl]-N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}benzene-1-sulfonamide

IUPAC name

4-chloro-N-[(4-cyanophenyl)methyl]-N-{57-dimethyl-[124]triazolo[15-a]pyrimidin-2-yl}benzene-1-sulfonamide

SMILES

Cc1cc(C)nc2nc(N(Cc(cc3)ccc3C#N)S(c(cc3)ccc3Cl)(=O)=O)nn12

InChI

InChI=1S/C21H17ClN6O2S/c1-14-11-15(2)28-20(24-14)25-21(26-28)27(13-17-5-3-16(12-23)4-6-17)31(29,30)19-9-7-18(22)8-10-19/h3-11H,13H2,1-2H3

InChI Key

LRKUSQRBVJHZRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14832976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.476

Distribution Coefficient, logD

3.476

Water Solubility, LogSw

-4.02

Polar Surface Area

78.367

Acid Dissociation Constant (pKa)

17.37

Base Dissociation Constant (pKb)

1.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

D513-3599 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with D513-3599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D513-3599?
Check Price and Availability of D513-3599, 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 D513-3599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D513-3599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D513-3599
  • 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 D513-3599 available by request