S868-0458 Screening compound: (2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone

S868-0458 Screening compound: (2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone
S868-0458 Screening compound: (2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0458
(2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-pyrimidinyl)-1,4-diazepan-1-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

S868-0458

Molecular Formula

C21H30N6O (C21 H30 N6 O)

Compound Name

(2-isopropyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone

IUPAC name

1-[2-(propan-2-yl)-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carbonyl]-4-(pyrimidin-2-yl)-14-diazepane

SMILES

CC(C)N1Cc2ccc(C(N(CCC3)CCN3c3ncccn3)=O)n2CCC1

InChI

InChI=1S/C21H30N6O/c1-17(2)26-12-5-13-27-18(16-26)6-7-19(27)20(28)24-10-4-11-25(15-14-24)21-22-8-3-9-23-21/h3,6-9,17H,4-5,10-16H2,1-2H3

InChI Key

WRFYEDZYXNYRMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.445

Distribution Coefficient, logD

1.784

Water Solubility, LogSw

-2.46

Polar Surface Area

43.716

Acid Dissociation Constant (pKa)

21.13

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

References: we are preparing a list of scientific research reports with S868-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0458?
Check Price and Availability of S868-0458, 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 S868-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0458
  • 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 S868-0458 available by request