D412-0287 Screening compound: 5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

D412-0287 Screening compound: 5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
D412-0287 Screening compound: 5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D412-0287
5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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

D412-0287

Molecular Formula

C19H16BrFN6O (C19 H16 BrFN6 O)

Compound Name

5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

IUPAC name

5-{[(4-bromophenyl)amino]methyl}-2-{[(4-fluorophenyl)methyl]amino}-4H7H-[124]triazolo[15-a]pyrimidin-7-one

SMILES

O=C1n2nc(NCc(cc3)ccc3F)nc2NC(CNc(cc2)ccc2Br)=C1

InChI

InChI=1S/C19H16BrFN6O/c20-13-3-7-15(8-4-13)22-11-16-9-17(28)27-19(24-16)25-18(26-27)23-10-12-1-5-14(21)6-2-12/h1-9,22H,10-11H2,(H2,23,24,25,26)

InChI Key

DVBJMAQRKFJCCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27584716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.28

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.550

Distribution Coefficient, logD

3.265

Water Solubility, LogSw

-3.68

Polar Surface Area

73.215

Acid Dissociation Constant (pKa)

7.43

Base Dissociation Constant (pKb)

6.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

D412-0287 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D412-0287 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D412-0287?
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What is the minimum amount of D412-0287 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D412-0287
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D412-0287
  • 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 D412-0287 available by request