D439-4117 Screening compound: 2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)benzamide

D439-4117 Screening compound: 2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)benzamide
D439-4117 Screening compound: 2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D439-4117
2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}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

D439-4117

Molecular Formula

C23H22ClN5O3 (C23 H22 ClN5 O3)

Compound Name

2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)benzamide

IUPAC name

2-chloro-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H7H-[124]triazolo[15-a]pyrimidin-5-yl]methoxy}phenyl)benzamide

SMILES

CC(C)N(C=NC1=NC(COc2c(C)ccc(NC(c(cccc3)c3Cl)=O)c2)=C2)N1C2=O

InChI

InChI=1S/C23H22ClN5O3/c1-14(2)28-13-25-23-27-17(11-21(30)29(23)28)12-32-20-10-16(9-8-15(20)3)26-22(31)18-6-4-5-7-19(18)24/h4-11,13-14H,12H2,1-3H3,(H,26,31)

InChI Key

LUBMJRGPVCUEBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.125

Distribution Coefficient, logD

2.782

Water Solubility, LogSw

-3.62

Polar Surface Area

72.854

Acid Dissociation Constant (pKa)

9.43

Base Dissociation Constant (pKb)

7.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

References: we are preparing a list of scientific research reports with D439-4117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D439-4117?
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What is the minimum amount of D439-4117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D439-4117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D439-4117
  • 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 D439-4117 available by request