D413-0101 Screening compound: N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

D413-0101 Screening compound: N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
D413-0101 Screening compound: N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D413-0101
N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

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

D413-0101

Molecular Formula

C25H19ClFN5O2 (C25 H19 ClFN5 O2)

Compound Name

N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

IUPAC name

N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H7H-[124]triazolo[15-a]pyrimidin-2-yl]-4-fluorobenzamide

SMILES

COc1ccc(C2n3nc(NC(c(cc4)ccc4F)=O)nc3NC(c(cc3)ccc3Cl)=C2)cc1

InChI

InChI=1S/C25H19ClFN5O2/c1-34-20-12-6-16(7-13-20)22-14-21(15-2-8-18(26)9-3-15)28-25-30-24(31-32(22)25)29-23(33)17-4-10-19(27)11-5-17/h2-14,22H,1H3,(H2,28,29,30,31,33)/t22-/m1/s1

InChI Key

KONMSABIZCQVPU-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03690092

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

475.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.654

Distribution Coefficient, logD

5.458

Water Solubility, LogSw

-6.32

Polar Surface Area

69.428

Acid Dissociation Constant (pKa)

7.64

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.00

D413-0101 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with D413-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D413-0101?
Check Price and Availability of D413-0101, 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 D413-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D413-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D413-0101
  • 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 D413-0101 available by request