D439-6129 Screening compound: 3-cyclopentyl-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]propanamide

D439-6129 Screening compound: 3-cyclopentyl-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]propanamide
D439-6129 Screening compound: 3-cyclopentyl-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D439-6129
3-cyclopentyl-N-[2-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]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

D439-6129

Molecular Formula

C23H29N5O2S (C23 H29 N5 O2 S)

Compound Name

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

IUPAC name

3-cyclopentyl-N-[2-({[7-oxo-1-(propan-2-yl)-1H7H-[124]triazolo[15-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]propanamide

SMILES

CC(C)N(C=NC1=NC(CSc(cccc2)c2NC(CCC2CCCC2)=O)=C2)N1C2=O

InChI

InChI=1S/C23H29N5O2S/c1-16(2)27-15-24-23-25-18(13-22(30)28(23)27)14-31-20-10-6-5-9-19(20)26-21(29)12-11-17-7-3-4-8-17/h5-6,9-10,13,15-17H,3-4,7-8,11-12,14H2,1-2H3,(H,26,29)

InChI Key

YNHBFAIDYRAXSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.867

Distribution Coefficient, logD

2.698

Water Solubility, LogSw

-3.55

Polar Surface Area

64.915

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

D439-6129 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D439-6129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D439-6129?
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What is the minimum amount of D439-6129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D439-6129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D439-6129
  • 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 D439-6129 available by request