6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C24H31N7O3 — CID 118736365

IUPAC6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O
InChIInChI=1S/C24H31N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-17-16-30(23(31)25-21)11-7-3-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16-17,32H,3,6-7,10-15H2,1-2H3
InChIKeyFUZASPGUXFBSLU-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.38
Rot. Bonds7

About 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 118736365) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID118736365
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O
InChIInChI=1S/C24H31N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-17-16-30(23(31)25-21)11-7-3-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16-17,32H,3,6-7,10-15H2,1-2H3
InChIKeyFUZASPGUXFBSLU-UHFFFAOYSA-N
XLogP1.38
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 118736365) is 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)ccn23)n(C)c1=O.
What is the InChIKey of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FUZASPGUXFBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-17-16-30(23(31)25-21)11-7-3-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16-17,32H,3,6-7,10-15H2,1-2H3.
What are the key properties of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 465.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118736365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).