3455-3317 Screening compound: N-(4-bromo-2-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

3455-3317 Screening compound: N-(4-bromo-2-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
3455-3317 Screening compound: N-(4-bromo-2-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3455-3317
N-(4-bromo-2-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)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

3455-3317

Molecular Formula

C15H13BrFN5O3 (C15 H13 BrFN5 O3)

Compound Name

N-(4-bromo-2-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

IUPAC name

N-(4-bromo-2-fluorophenyl)-2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetamide

SMILES

CN(c1c(C(N2C)=O)n(CC(Nc(ccc(Br)c3)c3F)=O)cn1)C2=O

InChI

InChI=1S/C15H13BrFN5O3/c1-20-13-12(14(24)21(2)15(20)25)22(7-18-13)6-11(23)19-10-4-3-8(16)5-9(10)17/h3-5,7H,6H2,1-2H3,(H,19,23)

InChI Key

ZJYNXKMDMQIDLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01993481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.687

Distribution Coefficient, logD

1.673

Water Solubility, LogSw

-2.48

Polar Surface Area

65.412

Acid Dissociation Constant (pKa)

8.88

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

3455-3317 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 3455-3317 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3455-3317?
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What is the minimum amount of 3455-3317 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3455-3317
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3455-3317
  • 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 3455-3317 available by request