D614-0157 Screening compound: N-[(4-cyanophenyl)methyl]-N-{5,6-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-phenylpropanamide

D614-0157 Screening compound: N-[(4-cyanophenyl)methyl]-N-{5,6-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-phenylpropanamide
D614-0157 Screening compound: N-[(4-cyanophenyl)methyl]-N-{5,6-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D614-0157
N-[(4-cyanophenyl)methyl]-N-{5,6-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-phenylpropanamide

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

D614-0157

Molecular Formula

C24H22N6O2 (C24 H22 N6 O2)

Compound Name

N-[(4-cyanophenyl)methyl]-N-{5,6-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-3-phenylpropanamide

IUPAC name

N-[(4-cyanophenyl)methyl]-N-{56-dimethyl-7-oxo-4H7H-[124]triazolo[15-a]pyrimidin-2-yl}-3-phenylpropanamide

SMILES

CC1=C(C)Nc2nc(N(Cc(cc3)ccc3C#N)C(CCc3ccccc3)=O)nn2C1=O

InChI

InChI=1S/C24H22N6O2/c1-16-17(2)26-23-27-24(28-30(23)22(16)32)29(15-20-10-8-19(14-25)9-11-20)21(31)13-12-18-6-4-3-5-7-18/h3-11H,12-13,15H2,1-2H3,(H,26,27,28)

InChI Key

APKHWXBLSGIUDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.864

Distribution Coefficient, logD

3.743

Water Solubility, LogSw

-4.10

Polar Surface Area

81.330

Acid Dissociation Constant (pKa)

7.89

Base Dissociation Constant (pKb)

-3.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

D614-0157 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 D614-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D614-0157?
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What is the minimum amount of D614-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D614-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D614-0157
  • 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 D614-0157 available by request