5645-0416 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

5645-0416 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate
5645-0416 Screening compound: ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5645-0416
ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

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

5645-0416

Molecular Formula

C17H17FN8O2S (C17 H17 FN8 O2 S)

Compound Name

ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

IUPAC name

ethyl 4-amino-2-[({4-amino-6-[(4-fluorophenyl)amino]-135-triazin-2-yl}methyl)sulfanyl]pyrimidine-5-carboxylate

SMILES

CCOC(c(cn1)c(N)nc1SCc1nc(Nc(cc2)ccc2F)nc(N)n1)=O

InChI

InChI=1S/C17H17FN8O2S/c1-2-28-14(27)11-7-21-17(25-13(11)19)29-8-12-23-15(20)26-16(24-12)22-10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H2,19,21,25)(H3,20,22,23,24,26)

InChI Key

VLJAIEKCUCADNF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03490248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.909

Distribution Coefficient, logD

2.908

Water Solubility, LogSw

-3.53

Polar Surface Area

120.602

Acid Dissociation Constant (pKa)

15.13

Base Dissociation Constant (pKb)

4.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

5645-0416 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5645-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5645-0416?
Check Price and Availability of 5645-0416, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5645-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5645-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5645-0416
  • 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 5645-0416 available by request