8017-6808 Screening compound: 1,2-diamino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydro-3-pyridinyl cyanide

8017-6808 Screening compound: 1,2-diamino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydro-3-pyridinyl cyanide
8017-6808 Screening compound: 1,2-diamino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydro-3-pyridinyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6808
1,2-diamino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydro-3-pyridinyl cyanide

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

8017-6808

Molecular Formula

C13H13N7O (C13 H13 N7 O)

Compound Name

1,2-diamino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-oxo-1,6-dihydro-3-pyridinyl cyanide

IUPAC name

16-diamino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-oxo-12-dihydropyridine-35-dicarbonitrile

SMILES

CCn1nc(C)c(C(C(C#N)=C(N)N(C2=O)N)=C2C#N)c1

InChI

InChI=1S/C13H13N7O/c1-3-19-6-10(7(2)18-19)11-8(4-14)12(16)20(17)13(21)9(11)5-15/h6H,3,16-17H2,1-2H3

InChI Key

YNQOPEBXGMKPOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

283.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.871

Distribution Coefficient, logD

-0.871

Water Solubility, LogSw

-0.87

Polar Surface Area

101.882

Acid Dissociation Constant (pKa)

12.05

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.08

8017-6808 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-6808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6808?
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What is the minimum amount of 8017-6808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6808
  • 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 8017-6808 available by request