8016-6974 Screening compound: 2-amino-4-(4-bromo-3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridin-3-yl cyanide

8016-6974 Screening compound: 2-amino-4-(4-bromo-3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridin-3-yl cyanide
8016-6974 Screening compound: 2-amino-4-(4-bromo-3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6974
2-amino-4-(4-bromo-3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridin-3-yl cyanide

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

8016-6974

Molecular Formula

C19H13BrFN3OS (C19 H13 BrFN3 OS)

Compound Name

2-amino-4-(4-bromo-3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridin-3-yl cyanide

IUPAC name

4-amino-6-(4-bromo-3-fluorophenyl)-1113-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)41012-pentaene-5-carbonitrile

SMILES

Cc1cc(C)nc2c1c(OC(N)=C(C1c(cc3)cc(F)c3Br)C#N)c1s2

InChI

InChI=1S/C19H13BrFN3OS/c1-8-5-9(2)24-19-14(8)16-17(26-19)15(11(7-22)18(23)25-16)10-3-4-12(20)13(21)6-10/h3-6,15H,23H2,1-2H3/t15-/m0/s1

InChI Key

JKPLQYKGIOXHKB-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD05858425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.3

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.737

Distribution Coefficient, logD

4.737

Water Solubility, LogSw

-5.01

Polar Surface Area

55.505

Acid Dissociation Constant (pKa)

16.07

Base Dissociation Constant (pKb)

3.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

8016-6974 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-6974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6974?
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What is the minimum amount of 8016-6974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6974
  • 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 8016-6974 available by request