Y502-3029 Screening compound: 2-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-(tert-pentyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

Y502-3029 Screening compound: 2-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-(tert-pentyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Y502-3029 Screening compound: 2-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-(tert-pentyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-3029
2-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-(tert-pentyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

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

Y502-3029

Molecular Formula

C26H27N7O2S (C26 H27 N7 O2 S)

Compound Name

2-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-(tert-pentyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

IUPAC name

13-(2-methylbutan-2-yl)-4-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-10-thia-3568-tetraazatetracyclo[7.7.0.0^{26}.0^{1116}]hexadeca-1(9)24711(16)-pentaene

SMILES

CCC(C)(C)C(CC1)Cc2c1c(c1nc(-c3ccc(Cn4ncc([N+]([O-])=O)c4)cc3)nn1cn1)c1s2

InChI

InChI=1S/C26H27N7O2S/c1-4-26(2,3)18-9-10-20-21(11-18)36-25-22(20)24-29-23(30-32(24)15-27-25)17-7-5-16(6-8-17)13-31-14-19(12-28-31)33(34)35/h5-8,12,14-15,18H,4,9-11,13H2,1-3H3/t18-/m1/s1

InChI Key

MRJBHJUOKQGTQO-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.147

Distribution Coefficient, logD

5.147

Water Solubility, LogSw

-5.05

Polar Surface Area

81.463

Acid Dissociation Constant (pKa)

25.90

Base Dissociation Constant (pKb)

3.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

Y502-3029 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with Y502-3029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-3029?
Check Price and Availability of Y502-3029, 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 Y502-3029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-3029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-3029
  • 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 Y502-3029 available by request