D527-0461 Screening compound: 3-{4-benzyl-5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(oxolan-2-yl)methyl]propanamide

D527-0461 Screening compound: 3-{4-benzyl-5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(oxolan-2-yl)methyl]propanamide
D527-0461 Screening compound: 3-{4-benzyl-5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(oxolan-2-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D527-0461
3-{4-benzyl-5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(oxolan-2-yl)methyl]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

D527-0461

Molecular Formula

C27H29N5O3 (C27 H29 N5 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(N(Cc1ccccc1)c1nc(-c2ccccc2)nn11)=C(CCC(NCC2OCCC2)=O)C1=O

InChI

InChI=1S/C27H29N5O3/c1-19-23(14-15-24(33)28-17-22-13-8-16-35-22)26(34)32-27(31(19)18-20-9-4-2-5-10-20)29-25(30-32)21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-18H2,1H3,(H,28,33)/t22-/m1/s1

InChI Key

KYXKHHDFRIGGNK-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD27591211

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.230

Distribution Coefficient, logD

3.230

Water Solubility, LogSw

-3.30

Polar Surface Area

71.337

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D527-0461 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 D527-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D527-0461?
Check Price and Availability of D527-0461, 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 D527-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D527-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D527-0461
  • 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 D527-0461 available by request