An official website of the United States government

12-Deuterio-4-(furan-2-yl)-10-[1,1,2,2-tetradeuterio-2-[2,2,6,6-tetradeuterio-4-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

PubChem CID
71471554
Structure
12-Deuterio-4-(furan-2-yl)-10-[1,1,2,2-tetradeuterio-2-[2,2,6,6-tetradeuterio-4-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine_small.png
12-Deuterio-4-(furan-2-yl)-10-[1,1,2,2-tetradeuterio-2-[2,2,6,6-tetradeuterio-4-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine_3D_Structure.png
Molecular Formula
Molecular Weight
519.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-06-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
12-Deuterio-4-(furan-2-yl)-10-[1,1,2,2-tetradeuterio-2-[2,2,6,6-tetradeuterio-4-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

12-deuterio-4-(furan-2-yl)-10-[1,1,2,2-tetradeuterio-2-[2,2,6,6-tetradeuterio-4-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)/i1D3,8D2,9D2,10D2,13D2,15D2,16D2,17D
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

DTYWJKSSUANMHD-XGMUNHHISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[2H]C1=NN(C2=C1C3=NC(=NN3C(=N2)N)C4=CC=CO4)C([2H])([2H])C([2H])([2H])N5C(CN(CC5([2H])[2H])C6=CC=C(C=C6)OC([2H])([2H])C([2H])([2H])OC([2H])([2H])[2H])([2H])[2H]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H29N9O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
519.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
519.33976376 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
519.33976376 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
125 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
722
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Information Sources

CONTENTS