1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol

C23H27N7O — CID 10093426

IUPAC1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21
InChIInChI=1S/C23H27N7O/c31-20(15-28-12-10-27(11-13-28)14-19-6-2-1-3-7-19)16-30-18-26-21-22(24-17-25-23(21)30)29-8-4-5-9-29/h1-9,17-18,20,31H,10-16H2
InChIKeyWMSTUYYIYKQVJZ-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.80
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol (PubChem CID 10093426) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol
PubChem CID10093426
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21
InChIInChI=1S/C23H27N7O/c31-20(15-28-12-10-27(11-13-28)14-19-6-2-1-3-7-19)16-30-18-26-21-22(24-17-25-23(21)30)29-8-4-5-9-29/h1-9,17-18,20,31H,10-16H2
InChIKeyWMSTUYYIYKQVJZ-UHFFFAOYSA-N
XLogP1.80
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol (CID 10093426) is 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol is OC(CN1CCN(Cc2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol?
The InChIKey is WMSTUYYIYKQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c31-20(15-28-12-10-27(11-13-28)14-19-6-2-1-3-7-19)16-30-18-26-21-22(24-17-25-23(21)30)29-8-4-5-9-29/h1-9,17-18,20,31H,10-16H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol has a molecular weight of 417.52 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(6-pyrrol-1-ylpurin-9-yl)propan-2-ol is sourced from PubChem (CID 10093426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).