7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione

C17H22ClN7O2 — CID 5389846

IUPAC7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22ClN7O2/c1-12(18)5-9-25-13-14(22(2)17(27)23(3)15(13)26)21-16(25)20-6-4-8-24-10-7-19-11-24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,20,21)/b12-5+
InChIKeyKCDUTSOUNWEPQT-LFYBBSHMSA-N
MW391.86 g/mol
LogP1.27
Rot. Bonds7

About 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione

7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 5389846) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID5389846
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22ClN7O2/c1-12(18)5-9-25-13-14(22(2)17(27)23(3)15(13)26)21-16(25)20-6-4-8-24-10-7-19-11-24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,20,21)/b12-5+
InChIKeyKCDUTSOUNWEPQT-LFYBBSHMSA-N
XLogP1.27
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione (CID 5389846) is 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione is C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is KCDUTSOUNWEPQT-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-12(18)5-9-25-13-14(22(2)17(27)23(3)15(13)26)21-16(25)20-6-4-8-24-10-7-19-11-24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,20,21)/b12-5+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 391.86 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5389846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).