C118-0489 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C118-0489 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C118-0489 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0489
2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-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

C118-0489

Molecular Formula

C27H25ClN6O3S (C27 H25 ClN6 O3 S)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-7-(34-dimethoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxamide

SMILES

CC(Nc1nc(SCc(cccc2)c2Cl)nn1C1c(cc2)cc(OC)c2OC)=C1C(Nc1cnccc1)=O

InChI

InChI=1S/C27H25ClN6O3S/c1-16-23(25(35)31-19-8-6-12-29-14-19)24(17-10-11-21(36-2)22(13-17)37-3)34-26(30-16)32-27(33-34)38-15-18-7-4-5-9-20(18)28/h4-14,24H,15H2,1-3H3,(H,31,35)(H,30,32,33)/t24-/m0/s1

InChI Key

IHHIPRCGZKTJFO-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04457203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.05

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.809

Distribution Coefficient, logD

4.809

Water Solubility, LogSw

-5.09

Polar Surface Area

83.369

Acid Dissociation Constant (pKa)

10.33

Base Dissociation Constant (pKb)

3.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

References: we are preparing a list of scientific research reports with C118-0489 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C118-0489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0489
  • 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 C118-0489 available by request