5417-0714 Screening compound: 2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

5417-0714 Screening compound: 2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
5417-0714 Screening compound: 2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5417-0714
2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)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

5417-0714

Molecular Formula

C20H25N5O3S (C20 H25 N5 O3 S)

Compound Name

2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

IUPAC name

2-[(137-trimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]-N-(246-trimethylphenyl)propanamide

SMILES

CC(C(Nc1c(C)cc(C)cc1C)=O)Sc1nc(N(C)C(N(C)C2=O)=O)c2n1C

InChI

InChI=1S/C20H25N5O3S/c1-10-8-11(2)14(12(3)9-10)21-17(26)13(4)29-19-22-16-15(23(19)5)18(27)25(7)20(28)24(16)6/h8-9,13H,1-7H3,(H,21,26)/t13-/m0/s1

InChI Key

XIEKSQZXNHRIGY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD03196859

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.219

Distribution Coefficient, logD

3.219

Water Solubility, LogSw

-3.30

Polar Surface Area

66.063

Acid Dissociation Constant (pKa)

11.97

Base Dissociation Constant (pKb)

1.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

5417-0714 in Drug Discovery

Included in Screening Libraries

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5417-0714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5417-0714?
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What is the minimum amount of 5417-0714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5417-0714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5417-0714
  • 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 5417-0714 available by request