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

C26H30N6O3 — CID 665719

IUPAC8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C26H30N6O3/c1-29-23-22(24(33)28-26(29)34)32(13-12-19-8-10-21(35-2)11-9-19)25(27-23)31-16-14-30(15-17-31)18-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)
InChIKeyDGOXZXJAJCFLAD-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.00
Rot. Bonds7

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

8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 665719) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
PubChem CID665719
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C26H30N6O3/c1-29-23-22(24(33)28-26(29)34)32(13-12-19-8-10-21(35-2)11-9-19)25(27-23)31-16-14-30(15-17-31)18-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)
InChIKeyDGOXZXJAJCFLAD-UHFFFAOYSA-N
XLogP2.00
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (CID 665719) is 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is COc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is DGOXZXJAJCFLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-29-23-22(24(33)28-26(29)34)32(13-12-19-8-10-21(35-2)11-9-19)25(27-23)31-16-14-30(15-17-31)18-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,28,33,34).
What are the key properties of 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 474.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).