7591-0470 Screening compound: 4-chloro-N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzamide

7591-0470 Screening compound: 4-chloro-N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzamide
7591-0470 Screening compound: 4-chloro-N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0470
4-chloro-N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzamide

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

7591-0470

Molecular Formula

C24H20ClF3N4O6 (C24 H20 ClF3 N4 O6)

Compound Name

4-chloro-N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzamide

IUPAC name

4-chloro-N-{1-[2-(34-dimethoxyphenyl)ethyl]-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl}benzamide

SMILES

COc(ccc(CCN(C(NC(C1(C(F)(F)F)NC(c(cc2)ccc2Cl)=O)=O)=C1C(N1)=O)C1=O)c1)c1OC

InChI

InChI=1S/C24H20ClF3N4O6/c1-37-15-8-3-12(11-16(15)38-2)9-10-32-18-17(20(34)30-22(32)36)23(21(35)29-18,24(26,27)28)31-19(33)13-4-6-14(25)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,29,35)(H,31,33)(H,30,34,36)/t23-/m0/s1

InChI Key

XUEJLMHUAJFCOG-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03941166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.89

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.895

Distribution Coefficient, logD

-1.551

Water Solubility, LogSw

-3.68

Polar Surface Area

105.453

Acid Dissociation Constant (pKa)

2.95

Base Dissociation Constant (pKb)

-7.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

7591-0470 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0470 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0470?
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What is the minimum amount of 7591-0470 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0470
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0470
  • 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 7591-0470 available by request