S904-0049 Screening compound: (2,4-dimethoxyphenyl)[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone

S904-0049 Screening compound: (2,4-dimethoxyphenyl)[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone
S904-0049 Screening compound: (2,4-dimethoxyphenyl)[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0049
(2,4-dimethoxyphenyl)[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone

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

S904-0049

Molecular Formula

C21H29N5O4 (C21 H29 N5 O4)

Compound Name

(2,4-dimethoxyphenyl)[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone

IUPAC name

(3S5S)-5-[7-(24-dimethoxybenzoyl)-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl]-1-(propan-2-yl)pyrrolidin-3-ol

SMILES

CC(C)N(C[C@H](C1)O)[C@@H]1c1nnc(C2)n1CCN2C(c(ccc(OC)c1)c1OC)=O

InChI

InChI=1S/C21H29N5O4/c1-13(2)26-11-14(27)9-17(26)20-23-22-19-12-24(7-8-25(19)20)21(28)16-6-5-15(29-3)10-18(16)30-4/h5-6,10,13-14,17,27H,7-9,11-12H2,1-4H3/t14-,17+/m1/s1

InChI Key

GXCOALQCUBMXHW-PBHICJAKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.781

Distribution Coefficient, logD

0.644

Water Solubility, LogSw

-2.32

Polar Surface Area

76.267

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S904-0049 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S904-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-0049?
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What is the minimum amount of S904-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0049
  • 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 S904-0049 available by request