8017-4845 Screening compound: 1,3-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8017-4845 Screening compound: 1,3-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8017-4845 Screening compound: 1,3-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4845
1,3-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

8017-4845

Molecular Formula

C21H25N5O3 (C21 H25 N5 O3)

Compound Name

1,3-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

13-dimethyl-7-(1-oxo-1-phenylpropan-2-yl)-8-(piperidin-1-yl)-2367-tetrahydro-1H-purine-26-dione

SMILES

CC(C(c1ccccc1)=O)n1c(N2CCCCC2)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C21H25N5O3/c1-14(17(27)15-10-6-4-7-11-15)26-16-18(23(2)21(29)24(3)19(16)28)22-20(26)25-12-8-5-9-13-25/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3/t14-/m0/s1

InChI Key

CWIFDWUCXQNGRH-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD05680348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.231

Distribution Coefficient, logD

3.231

Water Solubility, LogSw

-3.35

Polar Surface Area

60.132

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

8017-4845 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 8017-4845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4845?
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What is the minimum amount of 8017-4845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4845
  • 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 8017-4845 available by request