6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine

C16H18N6O — CID 756705

IUPAC6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
SMILESCOc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C16H18N6O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)
InChIKeyICAARADRKONXBF-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.69
Rot. Bonds3

About 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine

6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine (PubChem CID 756705) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
PubChem CID756705
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
SMILESCOc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C16H18N6O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)
InChIKeyICAARADRKONXBF-UHFFFAOYSA-N
XLogP1.69
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine (CID 756705) is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine is COc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The InChIKey is ICAARADRKONXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20).
What are the key properties of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine?
6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine has a molecular weight of 310.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine is sourced from PubChem (CID 756705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).