D439-6117 Screening compound: 2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

D439-6117 Screening compound: 2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide
D439-6117 Screening compound: 2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D439-6117
2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

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

D439-6117

Molecular Formula

C22H20ClN5O2S (C22 H20 ClN5 O2 S)

Compound Name

2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

IUPAC name

2-chloro-N-[2-({[7-oxo-1-(propan-2-yl)-1H7H-[124]triazolo[15-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

SMILES

CC(C)N(C=NC1=NC(CSc(cccc2)c2NC(c(cccc2)c2Cl)=O)=C2)N1C2=O

InChI

InChI=1S/C22H20ClN5O2S/c1-14(2)27-13-24-22-25-15(11-20(29)28(22)27)12-31-19-10-6-5-9-18(19)26-21(30)16-7-3-4-8-17(16)23/h3-11,13-14H,12H2,1-2H3,(H,26,30)

InChI Key

VNBLKDHKESEHGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.95

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.045

Distribution Coefficient, logD

2.875

Water Solubility, LogSw

-3.72

Polar Surface Area

64.570

Acid Dissociation Constant (pKa)

9.98

Base Dissociation Constant (pKb)

7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with D439-6117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D439-6117?
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What is the minimum amount of D439-6117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D439-6117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D439-6117
  • 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 D439-6117 available by request