3391-6890 Screening compound: 6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol

3391-6890 Screening compound: 6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol
3391-6890 Screening compound: 6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 3391-6890
6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol

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

3391-6890

Molecular Formula

C23H20N6O2S2 (C23 H20 N6 O2 S2)

Compound Name

6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol

IUPAC name

6-[(13-benzothiazol-2-ylsulfanyl)methyl]-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]pyrimidin-4-ol

SMILES

CCOc1ccc2nc(Nc3nc(O)cc(CSc4nc(cccc5)c5s4)n3)nc(C)c2c1

InChI

InChI=1S/C23H20N6O2S2/c1-3-31-15-8-9-17-16(11-15)13(2)24-21(26-17)29-22-25-14(10-20(30)28-22)12-32-23-27-18-6-4-5-7-19(18)33-23/h4-11H,3,12H2,1-2H3,(H2,24,25,26,28,29,30)

InChI Key

WRKWXGWILQQRIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.093

Distribution Coefficient, logD

6.093

Water Solubility, LogSw

-5.48

Polar Surface Area

82.541

Acid Dissociation Constant (pKa)

7.16

Base Dissociation Constant (pKb)

8.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

3391-6890 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 3391-6890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3391-6890?
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What is the minimum amount of 3391-6890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3391-6890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3391-6890
  • 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 3391-6890 available by request