4130-5257 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

4130-5257 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
4130-5257 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5257
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

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

4130-5257

Molecular Formula

C16H14F3N5O3 (C16 H14 F3 N5 O3)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(Nc3cccc(C(F)(F)F)c3)=O)cn1)C2=O

InChI

InChI=1S/C16H14F3N5O3/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)

InChI Key

UFDOEPNIYPWZNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02211264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.050

Distribution Coefficient, logD

2.049

Water Solubility, LogSw

-3.02

Polar Surface Area

66.110

Acid Dissociation Constant (pKa)

10.16

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4130-5257 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4130-5257 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4130-5257 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5257
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5257
  • 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 4130-5257 available by request