D112-0097 Screening compound: 1-{5-[(2,4-dichlorophenyl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-methylpiperidine

D112-0097 Screening compound: 1-{5-[(2,4-dichlorophenyl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-methylpiperidine
D112-0097 Screening compound: 1-{5-[(2,4-dichlorophenyl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-methylpiperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0097
1-{5-[(2,4-dichlorophenyl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-methylpiperidine

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

D112-0097

Molecular Formula

C18H20Cl2N6 (C18 H20 Cl2 N6)

Compound Name

1-{5-[(2,4-dichlorophenyl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-methylpiperidine

IUPAC name

1-{5-[(24-dichlorophenyl)methyl]-3-methyl-3H-[123]triazolo[45-d]pyrimidin-7-yl}-4-methylpiperidine

SMILES

CC(CC1)CCN1c1c2nnn(C)c2nc(Cc(ccc(Cl)c2)c2Cl)n1

InChI

InChI=1S/C18H20Cl2N6/c1-11-5-7-26(8-6-11)18-16-17(25(2)24-23-16)21-15(22-18)9-12-3-4-13(19)10-14(12)20/h3-4,10-11H,5-9H2,1-2H3

InChI Key

STJCFVPLPLJVAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811926

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.918

Distribution Coefficient, logD

4.918

Water Solubility, LogSw

-5.04

Polar Surface Area

50.527

Acid Dissociation Constant (pKa)

21.12

Base Dissociation Constant (pKb)

4.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

D112-0097 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with D112-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0097?
Check Price and Availability of D112-0097, 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 D112-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0097
  • 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 D112-0097 available by request