K061-0077 Screening compound: methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]formamido}acetate

K061-0077 Screening compound: methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]formamido}acetate
K061-0077 Screening compound: methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]formamido}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K061-0077
methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]formamido}acetate

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

K061-0077

Molecular Formula

C28H29F3N4O4 (C28 H29 F3 N4 O4)

Compound Name

methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]formamido}acetate

IUPAC name

methyl 2-(adamantan-1-yl)-2-{[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidin-2-yl]formamido}acetate

SMILES

COC(C(C1(CC(C2)C3)CC3CC2C1)NC(c1nn2c(C(F)(F)F)cc(-c(cc3)ccc3OC)nc2c1)=O)=O

InChI

InChI=1S/C28H29F3N4O4/c1-38-19-5-3-18(4-6-19)20-10-22(28(29,30)31)35-23(32-20)11-21(34-35)25(36)33-24(26(37)39-2)27-12-15-7-16(13-27)9-17(8-15)14-27/h3-6,10-11,15-17,24H,7-9,12-14H2,1-2H3,(H,33,36)/t15?,16?,17?,24-,27?/m1/s1

InChI Key

LUGHIQLGYMZJBX-PWZBTASGSA-N

MDL Number (MFCD)

MFCD01843403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.713

Distribution Coefficient, logD

5.713

Water Solubility, LogSw

-5.48

Polar Surface Area

70.914

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

K061-0077 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K061-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K061-0077?
Check Price and Availability of K061-0077, 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 K061-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K061-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K061-0077
  • 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 K061-0077 available by request