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Nvp-abj688

PubChem CID
5288618
Structure
Nvp-abj688_small.png
Nvp-abj688_3D_Structure.png
Molecular Formula
Synonyms
  • NVP-ABJ688
  • 669003-73-0
  • 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
  • 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
  • CHEMBL188139
Molecular Weight
460.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-11-29
  • Modify:
    2025-01-18
Description
9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile is a N-methylpiperazine, a N-alkylpiperazine, an aminopurine and a nitrile.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nvp-abj688.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VWGLHPDSAYQVRM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN1CCN(CC1)CCCOC2=CC=CC=C2NC3=C4C(=NC(=N3)C#N)N(C=N4)C5CCCC5
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H32N8O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

2.3.4 Pharos Ligand ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
460.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
460.26990767 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
460.26990767 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
95.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
686
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
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 2019.01.04)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

8.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 ChEMBL Target Tree

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
    9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43424
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. Metabolomics Workbench
    9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56511
  4. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    9-Cyclopentyl-6-{2-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenylamino}-9H-purine-2-carbonitrile
    https://pharos.nih.gov/ligands/PL33SWBULNJH
  5. Protein Data Bank in Europe (PDBe)
  6. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  7. Wikidata
    9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
    https://www.wikidata.org/wiki/Q27120516
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS