D614-0562 Screening compound: N-{6-butyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

D614-0562 Screening compound: N-{6-butyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
D614-0562 Screening compound: N-{6-butyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D614-0562
N-{6-butyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

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

D614-0562

Molecular Formula

C26H26N6O3 (C26 H26 N6 O3)

Compound Name

N-{6-butyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

IUPAC name

N-{6-butyl-5-methyl-7-oxo-4H7H-[124]triazolo[15-a]pyrimidin-2-yl}-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

SMILES

CCCCC1=C(C)Nc2nc(N(Cc(cc3)ccc3C#N)C(c(cc3)ccc3OC)=O)nn2C1=O

InChI

InChI=1S/C26H26N6O3/c1-4-5-6-22-17(2)28-25-29-26(30-32(25)24(22)34)31(16-19-9-7-18(15-27)8-10-19)23(33)20-11-13-21(35-3)14-12-20/h7-14H,4-6,16H2,1-3H3,(H,28,29,30)

InChI Key

ZJJBMENOOHGKPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.695

Distribution Coefficient, logD

4.519

Water Solubility, LogSw

-4.30

Polar Surface Area

89.401

Acid Dissociation Constant (pKa)

7.70

Base Dissociation Constant (pKb)

-2.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

D614-0562 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D614-0562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D614-0562?
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What is the minimum amount of D614-0562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D614-0562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D614-0562
  • 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 D614-0562 available by request