L331-0681 Screening compound: 4-(1-azepanyl)-N~2~-(2-bromo-4-methylphenyl)[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

L331-0681 Screening compound: 4-(1-azepanyl)-N~2~-(2-bromo-4-methylphenyl)[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
L331-0681 Screening compound: 4-(1-azepanyl)-N~2~-(2-bromo-4-methylphenyl)[1]benzofuro[3,2-d]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L331-0681
4-(1-azepanyl)-N~2~-(2-bromo-4-methylphenyl)[1]benzofuro[3,2-d]pyrimidine-2-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

L331-0681

Molecular Formula

C24H23BrN4O2 (C24 H23 BrN4 O2)

Compound Name

4-(1-azepanyl)-N~2~-(2-bromo-4-methylphenyl)[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

IUPAC name

6-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(13)2(7)35911-hexaene-4-carboxamide

SMILES

Cc(cc1)cc(Br)c1NC(c1nc(N2CCCCCC2)c2oc(cccc3)c3c2n1)=O

InChI

InChI=1S/C24H23BrN4O2/c1-15-10-11-18(17(25)14-15)26-24(30)22-27-20-16-8-4-5-9-19(16)31-21(20)23(28-22)29-12-6-2-3-7-13-29/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,26,30)

InChI Key

VUDXLNMGNYOEFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27247014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.655

Distribution Coefficient, logD

6.644

Water Solubility, LogSw

-5.76

Polar Surface Area

53.824

Acid Dissociation Constant (pKa)

11.68

Base Dissociation Constant (pKb)

11.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

L331-0681 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 L331-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L331-0681?
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What is the minimum amount of L331-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L331-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L331-0681
  • 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 L331-0681 available by request