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

C25H33N7O3 — CID 118736367

IUPAC6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C25H33N7O3/c1-18-17-32-21-22(27(2)25(35)28(3)23(21)34)26-24(32)31(18)12-8-4-7-11-29-13-15-30(16-14-29)19-9-5-6-10-20(19)33/h5-6,9-10,17,33H,4,7-8,11-16H2,1-3H3
InChIKeyYGBMXSHDMFFOBA-UHFFFAOYSA-N
MW479.59 g/mol
LogP1.69
Rot. Bonds7

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

6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 118736367) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID118736367
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C25H33N7O3/c1-18-17-32-21-22(27(2)25(35)28(3)23(21)34)26-24(32)31(18)12-8-4-7-11-29-13-15-30(16-14-29)19-9-5-6-10-20(19)33/h5-6,9-10,17,33H,4,7-8,11-16H2,1-3H3
InChIKeyYGBMXSHDMFFOBA-UHFFFAOYSA-N
XLogP1.69
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 51.69
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]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 118736367) is 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccccc2O)CC1.
What is the InChIKey of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YGBMXSHDMFFOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-18-17-32-21-22(27(2)25(35)28(3)23(21)34)26-24(32)31(18)12-8-4-7-11-29-13-15-30(16-14-29)19-9-5-6-10-20(19)33/h5-6,9-10,17,33H,4,7-8,11-16H2,1-3H3.
What are the key properties of 6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[5-[4-(2-hydroxyphenyl)piperazin-1-yl]pentyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 479.59 g/mol, XLogP of 1.69, 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]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118736367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).