7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C19H24N6O4 — CID 3759439

IUPAC7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCO)CC2)cc1
InChIInChI=1S/C19H24N6O4/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-3-5-14(29-2)6-4-13/h3-6,26H,7-12H2,1-2H3,(H,21,27,28)
InChIKeySJQJNQVKKFWBQR-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.25
Rot. Bonds5

About 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 3759439) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID3759439
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCO)CC2)cc1
InChIInChI=1S/C19H24N6O4/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-3-5-14(29-2)6-4-13/h3-6,26H,7-12H2,1-2H3,(H,21,27,28)
InChIKeySJQJNQVKKFWBQR-UHFFFAOYSA-N
XLogP-0.25
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986999
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986997
7-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987010

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 3759439) is 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCO)CC2)cc1.
What is the InChIKey of 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is SJQJNQVKKFWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-3-5-14(29-2)6-4-13/h3-6,26H,7-12H2,1-2H3,(H,21,27,28).
What are the key properties of 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3759439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).