2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine

C23H22N4O2 — CID 11610730

IUPAC2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
SMILESCOc1ccc(-c2nc(-c3ccccc3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C23H22N4O2/c1-28-18-12-10-17(11-13-18)22-25-20(16-7-3-2-4-8-16)21-23(26-22)27(15-24-21)19-9-5-6-14-29-19/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3
InChIKeyOFZZBLGAFQPYSQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.87
Rot. Bonds4

About 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine

2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine (PubChem CID 11610730) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
PubChem CID11610730
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine
SMILESCOc1ccc(-c2nc(-c3ccccc3)c3ncn(C4CCCCO4)c3n2)cc1
InChIInChI=1S/C23H22N4O2/c1-28-18-12-10-17(11-13-18)22-25-20(16-7-3-2-4-8-16)21-23(26-22)27(15-24-21)19-9-5-6-14-29-19/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3
InChIKeyOFZZBLGAFQPYSQ-UHFFFAOYSA-N
XLogP4.87
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine?
The IUPAC name of 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine (CID 11610730) is 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine.
What is the SMILES notation for 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine?
The canonical SMILES for 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine is COc1ccc(-c2nc(-c3ccccc3)c3ncn(C4CCCCO4)c3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine?
The InChIKey is OFZZBLGAFQPYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-28-18-12-10-17(11-13-18)22-25-20(16-7-3-2-4-8-16)21-23(26-22)27(15-24-21)19-9-5-6-14-29-19/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine?
2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine has a molecular weight of 386.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-9-(oxan-2-yl)-6-phenylpurine is sourced from PubChem (CID 11610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).