S616-4431 Screening compound: (2-methyl-5-pyrimidinyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

S616-4431 Screening compound: (2-methyl-5-pyrimidinyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone
S616-4431 Screening compound: (2-methyl-5-pyrimidinyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4431
(2-methyl-5-pyrimidinyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

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

S616-4431

Molecular Formula

C18H21N5O (C18 H21 N5 O)

Compound Name

(2-methyl-5-pyrimidinyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

IUPAC name

(1S6R)-3-(2-methylpyrimidine-5-carbonyl)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane

SMILES

Cc(nc1)ncc1C(N1C[C@@H]2N(Cc3cnccc3)C[C@@H]2CC1)=O

InChI

InChI=1S/C18H21N5O/c1-13-20-8-16(9-21-13)18(24)22-6-4-15-11-23(17(15)12-22)10-14-3-2-5-19-7-14/h2-3,5,7-9,15,17H,4,6,10-12H2,1H3/t15-,17-/m0/s1

InChI Key

NZLBMLUGDHYUNV-RDJZCZTQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.109

Distribution Coefficient, logD

-0.995

Water Solubility, LogSw

-0.44

Polar Surface Area

48.746

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

8.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.44

S616-4431 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 S616-4431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-4431?
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What is the minimum amount of S616-4431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4431
  • 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 S616-4431 available by request