C801-0451 Screening compound: methyl 2-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

C801-0451 Screening compound: methyl 2-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate
C801-0451 Screening compound: methyl 2-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C801-0451
methyl 2-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

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

C801-0451

Molecular Formula

C16H15FN4O3 (C16 H15 FN4 O3)

Compound Name

methyl 2-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

IUPAC name

methyl 2-[1-(4-fluorophenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-5-yl]butanoate

SMILES

CCC(C(OC)=O)N(C=Nc1c2cnn1-c(cc1)ccc1F)C2=O

InChI

InChI=1S/C16H15FN4O3/c1-3-13(16(23)24-2)20-9-18-14-12(15(20)22)8-19-21(14)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3/t13-/m0/s1

InChI Key

VSOMEIPPCUDMJY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05715612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.284

Distribution Coefficient, logD

2.284

Water Solubility, LogSw

-2.53

Polar Surface Area

60.826

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C801-0451 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C801-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C801-0451?
Check Price and Availability of C801-0451, 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 C801-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C801-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C801-0451
  • 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 C801-0451 available by request