L982-0431 Screening compound: 2-{[(4-bromophenyl)carbamoyl]methyl}-6,8-dimethyl-N-(2-methylpropyl)-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

L982-0431 Screening compound: 2-{[(4-bromophenyl)carbamoyl]methyl}-6,8-dimethyl-N-(2-methylpropyl)-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
L982-0431 Screening compound: 2-{[(4-bromophenyl)carbamoyl]methyl}-6,8-dimethyl-N-(2-methylpropyl)-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L982-0431
2-{[(4-bromophenyl)carbamoyl]methyl}-6,8-dimethyl-N-(2-methylpropyl)-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-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

L982-0431

Molecular Formula

C21H24BrN5O3 (C21 H24 BrN5 O3)

Compound Name

2-{[(4-bromophenyl)carbamoyl]methyl}-6,8-dimethyl-N-(2-methylpropyl)-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

IUPAC name

2-{[(4-bromophenyl)carbamoyl]methyl}-68-dimethyl-N-(2-methylpropyl)-1-oxo-1H2H-pyrrolo[12-d][124]triazine-7-carboxamide

SMILES

CC(C)CNC(c1c(C)n(C=NN(CC(Nc(cc2)ccc2Br)=O)C2=O)c2c1C)=O

InChI

InChI=1S/C21H24BrN5O3/c1-12(2)9-23-20(29)18-13(3)19-21(30)27(24-11-26(19)14(18)4)10-17(28)25-16-7-5-15(22)6-8-16/h5-8,11-12H,9-10H2,1-4H3,(H,23,29)(H,25,28)

InChI Key

HFIGFTQPQFHENO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22591613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.637

Distribution Coefficient, logD

2.637

Water Solubility, LogSw

-3.11

Polar Surface Area

77.791

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

L982-0431 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with L982-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L982-0431?
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What is the minimum amount of L982-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L982-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L982-0431
  • 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 L982-0431 available by request