3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol

C17H20N6O — CID 155515479

IUPAC3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc3c2ncn3C)CC1
InChIInChI=1S/C17H20N6O/c1-21-6-8-23(9-7-21)17-14-16(22(2)11-18-14)19-15(20-17)12-4-3-5-13(24)10-12/h3-5,10-11,24H,6-9H2,1-2H3
InChIKeyOLFRDYOPLRORTP-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.49
Rot. Bonds2

About 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol

3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol (PubChem CID 155515479) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol
PubChem CID155515479
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc3c2ncn3C)CC1
InChIInChI=1S/C17H20N6O/c1-21-6-8-23(9-7-21)17-14-16(22(2)11-18-14)19-15(20-17)12-4-3-5-13(24)10-12/h3-5,10-11,24H,6-9H2,1-2H3
InChIKeyOLFRDYOPLRORTP-UHFFFAOYSA-N
XLogP1.49
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol?
The IUPAC name of 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol (CID 155515479) is 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol.
What is the SMILES notation for 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol?
The canonical SMILES for 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol is CN1CCN(c2nc(-c3cccc(O)c3)nc3c2ncn3C)CC1.
What is the InChIKey of 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol?
The InChIKey is OLFRDYOPLRORTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-21-6-8-23(9-7-21)17-14-16(22(2)11-18-14)19-15(20-17)12-4-3-5-13(24)10-12/h3-5,10-11,24H,6-9H2,1-2H3.
What are the key properties of 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol?
3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol has a molecular weight of 324.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol is sourced from PubChem (CID 155515479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).