8003-4580 Screening compound: propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-3-carboxylate

8003-4580 Screening compound: propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-3-carboxylate
8003-4580 Screening compound: propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-4580
propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-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

8003-4580

Molecular Formula

C26H25IN4O3S (C26 H25 IN4 O3 S)

Compound Name

propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-3-carboxylate

IUPAC name

propan-2-yl 6-amino-5-cyano-2-{[(3-cyano-456-trimethylpyridin-2-yl)sulfanyl]methyl}-4-(3-iodophenyl)-4H-pyran-3-carboxylate

SMILES

CC(C)OC(C(C1c2cccc(I)c2)=C(CSc2nc(C)c(C)c(C)c2C#N)OC(N)=C1C#N)=O

InChI

InChI=1S/C26H25IN4O3S/c1-13(2)33-26(32)23-21(12-35-25-19(10-28)15(4)14(3)16(5)31-25)34-24(30)20(11-29)22(23)17-7-6-8-18(27)9-17/h6-9,13,22H,12,30H2,1-5H3/t22-/m1/s1

InChI Key

NZEZHVCOIYKQQH-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD00743888

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.757

Distribution Coefficient, logD

5.757

Water Solubility, LogSw

-5.53

Polar Surface Area

93.428

Acid Dissociation Constant (pKa)

13.67

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with 8003-4580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-4580?
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What is the minimum amount of 8003-4580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-4580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-4580
  • 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 8003-4580 available by request