8012-5564 Screening compound: 3-butyl-1-{4,6-dimethyl-3aH-pyrazolo[3,4-b]pyridin-3-yl}urea

8012-5564 Screening compound: 3-butyl-1-{4,6-dimethyl-3aH-pyrazolo[3,4-b]pyridin-3-yl}urea
8012-5564 Screening compound: 3-butyl-1-{4,6-dimethyl-3aH-pyrazolo[3,4-b]pyridin-3-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5564
3-butyl-1-{4,6-dimethyl-3aH-pyrazolo[3,4-b]pyridin-3-yl}urea

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

8012-5564

Molecular Formula

C13H19N5O (C13 H19 N5 O)

Compound Name

3-butyl-1-{4,6-dimethyl-3aH-pyrazolo[3,4-b]pyridin-3-yl}urea

IUPAC name

3-butyl-1-{46-dimethyl-3aH-pyrazolo[34-b]pyridin-3-yl}urea

SMILES

CCCCNC(NC1=NN=C2N=C(C)C=C(C)C12)=O

InChI

InChI=1S/C13H19N5O/c1-4-5-6-14-13(19)16-12-10-8(2)7-9(3)15-11(10)17-18-12/h7,10H,4-6H2,1-3H3,(H2,14,16,18,19)/t10-/m1/s1

InChI Key

DFUUMKKZPFPZFW-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD03036500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.344

Distribution Coefficient, logD

2.124

Water Solubility, LogSw

-2.65

Polar Surface Area

64.002

Acid Dissociation Constant (pKa)

7.69

Base Dissociation Constant (pKb)

6.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.85

8012-5564 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 8012-5564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5564?
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What is the minimum amount of 8012-5564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5564
  • 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 8012-5564 available by request