6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine

C16H17FN6O — CID 133348137

IUPAC6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
SMILESCOc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1F
InChIInChI=1S/C16H17FN6O/c1-24-13-3-2-11(8-12(13)17)22-4-6-23(7-5-22)16-14-15(19-9-18-14)20-10-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20,21)
InChIKeyVBHPTAPCXZZCJB-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.83
Rot. Bonds3

About 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine

6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine (PubChem CID 133348137) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
PubChem CID133348137
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
SMILESCOc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1F
InChIInChI=1S/C16H17FN6O/c1-24-13-3-2-11(8-12(13)17)22-4-6-23(7-5-22)16-14-15(19-9-18-14)20-10-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20,21)
InChIKeyVBHPTAPCXZZCJB-UHFFFAOYSA-N
XLogP1.83
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.83
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-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine (CID 133348137) is 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine is COc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1F.
What is the InChIKey of 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine?
The InChIKey is VBHPTAPCXZZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-24-13-3-2-11(8-12(13)17)22-4-6-23(7-5-22)16-14-15(19-9-18-14)20-10-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20,21).
What are the key properties of 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine?
6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine has a molecular weight of 328.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine is sourced from PubChem (CID 133348137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).