C314-0299 Screening compound: 5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C314-0299 Screening compound: 5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C314-0299 Screening compound: 5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C314-0299
5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

C314-0299

Molecular Formula

C25H29N5OS (C25 H29 N5 OS)

Compound Name

5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

IUPAC name

5-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxamide

SMILES

CC(C)CC(C(C(Nc1ccccc1)=O)=C(C)Nc1n2)n1nc2SCc1c(C)cccc1

InChI

InChI=1S/C25H29N5OS/c1-16(2)14-21-22(23(31)27-20-12-6-5-7-13-20)18(4)26-24-28-25(29-30(21)24)32-15-19-11-9-8-10-17(19)3/h5-13,16,21H,14-15H2,1-4H3,(H,27,31)(H,26,28,29)/t21-/m0/s1

InChI Key

XPHWGJDYVOHWLU-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14748242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.020

Distribution Coefficient, logD

6.019

Water Solubility, LogSw

-5.48

Polar Surface Area

58.814

Acid Dissociation Constant (pKa)

10.09

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C314-0299 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C314-0299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C314-0299?
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What is the minimum amount of C314-0299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C314-0299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C314-0299
  • 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 C314-0299 available by request