A0005729 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

A0005729 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
A0005729 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0005729
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

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

A0005729

Molecular Formula

C27H23ClF3N5OS (C27 H23 ClF3 N5 OS)

Compound Name

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

IUPAC name

N-(6-tert-butyl-3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-2-carboxamide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C#N)c(NC(c1nn3c(C(F)(F)F)cc(-c(cc4)ccc4Cl)nc3c1)=O)s2

InChI

InChI=1S/C27H23ClF3N5OS/c1-26(2,3)15-6-9-17-18(13-32)25(38-21(17)10-15)34-24(37)20-12-23-33-19(14-4-7-16(28)8-5-14)11-22(27(29,30)31)36(23)35-20/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3,(H,34,37)/t15-/m1/s1

InChI Key

LEMQIJMAVHQUMR-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02087756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.03

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.817

Distribution Coefficient, logD

6.191

Water Solubility, LogSw

-6.66

Polar Surface Area

58.260

Acid Dissociation Constant (pKa)

5.78

Base Dissociation Constant (pKb)

1.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

A0005729 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Lipid Metabolism Library (9174 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with A0005729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0005729?
Check Price and Availability of A0005729, 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 A0005729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0005729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0005729
  • 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 A0005729 available by request