8013-2779 Screening compound: 1-(adamantan-1-yl)-4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine

8013-2779 Screening compound: 1-(adamantan-1-yl)-4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine
8013-2779 Screening compound: 1-(adamantan-1-yl)-4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2779
1-(adamantan-1-yl)-4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine

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

8013-2779

Molecular Formula

C30H34F3N5O3 (C30 H34 F3 N5 O3)

Compound Name

1-(adamantan-1-yl)-4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine

IUPAC name

1-(adamantan-1-yl)-4-[5-(34-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-3-carbonyl]piperazine

SMILES

COc(ccc(-c(cc(C(F)(F)F)n1nc2)nc1c2C(N(CC1)CCN1C1(CC(C2)C3)CC3CC2C1)=O)c1)c1OC

InChI

InChI=1S/C30H34F3N5O3/c1-40-24-4-3-21(12-25(24)41-2)23-13-26(30(31,32)33)38-27(35-23)22(17-34-38)28(39)36-5-7-37(8-6-36)29-14-18-9-19(15-29)11-20(10-18)16-29/h3-4,12-13,17-20H,5-11,14-16H2,1-2H3

InChI Key

CDRISLIZTXQXLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764137

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.489

Distribution Coefficient, logD

5.449

Water Solubility, LogSw

-5.40

Polar Surface Area

54.029

Acid Dissociation Constant (pKa)

26.42

Base Dissociation Constant (pKb)

6.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.70

8013-2779 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2779?
Check Price and Availability of 8013-2779, 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 8013-2779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2779
  • 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 8013-2779 available by request