1731-0895 Screening compound: 1-[4-({4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-one

1731-0895 Screening compound: 1-[4-({4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-one
1731-0895 Screening compound: 1-[4-({4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1731-0895
1-[4-({4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-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

1731-0895

Molecular Formula

C15H13F6N5O2 (C15 H13 F6 N5 O2)

Compound Name

1-[4-({4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-one

IUPAC name

1-[4-({4-[(111333-hexafluoropropan-2-yl)oxy]-6-(methylamino)-135-triazin-2-yl}amino)phenyl]ethan-1-one

SMILES

CC(c(cc1)ccc1Nc1nc(NC)nc(OC(C(F)(F)F)C(F)(F)F)n1)=O

InChI

InChI=1S/C15H13F6N5O2/c1-7(27)8-3-5-9(6-4-8)23-12-24-11(22-2)25-13(26-12)28-10(14(16,17)18)15(19,20)21/h3-6,10H,1-2H3,(H2,22,23,24,25,26)

InChI Key

CDUUHIQFVLVPDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00349964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.326

Distribution Coefficient, logD

4.326

Water Solubility, LogSw

-4.34

Polar Surface Area

72.345

Acid Dissociation Constant (pKa)

14.12

Base Dissociation Constant (pKb)

1.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

1731-0895 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Frequent Hitters Library (7624 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1731-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1731-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1731-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1731-0895
  • 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 1731-0895 available by request