4137-0095 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

4137-0095 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
4137-0095 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4137-0095
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

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

4137-0095

Molecular Formula

C20H21N7O4 (C20 H21 N7 O4)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)acetamide

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(Cn1c(C(N(C)C(N2C)=O)=O)c2nc1)=O

InChI

InChI=1S/C20H21N7O4/c1-12-15(18(29)27(25(12)4)13-8-6-5-7-9-13)22-14(28)10-26-11-21-17-16(26)19(30)24(3)20(31)23(17)2/h5-9,11H,10H2,1-4H3,(H,22,28)

InChI Key

SPDYLVOGONPUHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-0.444

Distribution Coefficient, logD

-0.503

Water Solubility, LogSw

-1.46

Polar Surface Area

86.491

Acid Dissociation Constant (pKa)

8.24

Base Dissociation Constant (pKb)

2.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4137-0095 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 4137-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4137-0095?
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What is the minimum amount of 4137-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4137-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4137-0095
  • 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 4137-0095 available by request