S639-9036 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}pyrimidine-4-carboxamide

S639-9036 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}pyrimidine-4-carboxamide
S639-9036 Screening compound: N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-9036
N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}pyrimidine-4-carboxamide

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

S639-9036

Molecular Formula

C16H21N7O (C16 H21 N7 O)

Compound Name

N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}pyrimidine-4-carboxamide

IUPAC name

N-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

SMILES

CN(C)C[C@@H](CN(C1)c2ncccn2)[C@H]1NC(c1ncncc1)=O

InChI

InChI=1S/C16H21N7O/c1-22(2)8-12-9-23(16-18-5-3-6-19-16)10-14(12)21-15(24)13-4-7-17-11-20-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,21,24)/t12-,14-/m0/s1

InChI Key

XXPGECPSNDSNEB-JSGCOSHPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.088

Distribution Coefficient, logD

-2.200

Water Solubility, LogSw

-1.26

Polar Surface Area

70.700

Acid Dissociation Constant (pKa)

13.83

Base Dissociation Constant (pKb)

9.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.80

S639-9036 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS Targets (44014 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S639-9036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-9036?
Check Price and Availability of S639-9036, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S639-9036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-9036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-9036
  • 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 S639-9036 available by request