7213-0627 Screening compound: butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

7213-0627 Screening compound: butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
7213-0627 Screening compound: butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7213-0627
butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

7213-0627

Molecular Formula

C21H23F2N5O3S (C21 H23 F2 N5 O3 S)

Compound Name

butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

butan-2-yl 2-[7-(difluoromethyl)-5-methyl-[124]triazolo[15-a]pyrimidine-2-amido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(C)OC(c1c(NC(c2nn3c(C(F)F)cc(C)nc3n2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C21H23F2N5O3S/c1-4-11(3)31-20(30)15-12-7-5-6-8-14(12)32-19(15)26-18(29)17-25-21-24-10(2)9-13(16(22)23)28(21)27-17/h9,11,16H,4-8H2,1-3H3,(H,26,29)/t11-/m0/s1

InChI Key

APUCLIPDKHJTEG-NSHDSACASA-N

MDL Number (MFCD)

MFCD02243246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.249

Distribution Coefficient, logD

1.381

Water Solubility, LogSw

-4.29

Polar Surface Area

72.981

Acid Dissociation Constant (pKa)

4.53

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

7213-0627 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 7213-0627 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7213-0627?
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What is the minimum amount of 7213-0627 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7213-0627
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7213-0627
  • 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 7213-0627 available by request