D481-0181 Screening compound: N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

D481-0181 Screening compound: N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
D481-0181 Screening compound: N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D481-0181
N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

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

D481-0181

Molecular Formula

C21H22N6O2S (C21 H22 N6 O2 S)

Compound Name

N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

IUPAC name

N-benzyl-3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H7H-[124]triazolo[15-a]pyrimidin-6-yl)propanamide

SMILES

CC(Nc1nc(NCc2cccs2)nn11)=C(CCC(NCc2ccccc2)=O)C1=O

InChI

InChI=1S/C21H22N6O2S/c1-14-17(9-10-18(28)22-12-15-6-3-2-4-7-15)19(29)27-21(24-14)25-20(26-27)23-13-16-8-5-11-30-16/h2-8,11H,9-10,12-13H2,1H3,(H,22,28)(H2,23,24,25,26)

InChI Key

FEWKOKOVSKIYTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13919814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.429

Distribution Coefficient, logD

2.386

Water Solubility, LogSw

-2.78

Polar Surface Area

87.110

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D481-0181 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D481-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D481-0181?
Check Price and Availability of D481-0181, 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 D481-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D481-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D481-0181
  • 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 D481-0181 available by request