8016-8602 Screening compound: 4,7-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

8016-8602 Screening compound: 4,7-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
8016-8602 Screening compound: 4,7-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8602
4,7-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

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

8016-8602

Molecular Formula

C21H15ClFN5OS (C21 H15 ClFN5 OS)

Compound Name

4,7-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

IUPAC name

47-diamino-2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(3-fluorophenyl)-5H-pyrano[23-d]pyrimidine-6-carbonitrile

SMILES

Nc1nc(SCc(cccc2)c2Cl)nc2c1C(c1cc(F)ccc1)C(C#N)=C(N)O2

InChI

InChI=1S/C21H15ClFN5OS/c22-15-7-2-1-4-12(15)10-30-21-27-18(25)17-16(11-5-3-6-13(23)8-11)14(9-24)19(26)29-20(17)28-21/h1-8,16H,10,26H2,(H2,25,27,28)/t16-/m0/s1

InChI Key

JGJXBTJPZHFYFZ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD05859770

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.383

Distribution Coefficient, logD

4.383

Water Solubility, LogSw

-4.55

Polar Surface Area

84.931

Acid Dissociation Constant (pKa)

10.74

Base Dissociation Constant (pKb)

2.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

8016-8602 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-8602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8602?
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What is the minimum amount of 8016-8602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8602
  • 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 8016-8602 available by request