6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine

C29H27FN4O3 — CID 25140273

IUPAC6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine
SMILESCOc1ccc(-c2nc(-c3ccc(OC)c(F)c3)c3nc(-c4ccc(OC)cc4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C29H27FN4O3/c1-17(2)34-28(19-8-13-22(36-4)14-9-19)32-26-25(20-10-15-24(37-5)23(30)16-20)31-27(33-29(26)34)18-6-11-21(35-3)12-7-18/h6-17H,1-5H3
InChIKeyZZKQEMGFYGNOKH-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.57
Rot. Bonds7

About 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine

6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine (PubChem CID 25140273) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine
PubChem CID25140273
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine
SMILESCOc1ccc(-c2nc(-c3ccc(OC)c(F)c3)c3nc(-c4ccc(OC)cc4)n(C(C)C)c3n2)cc1
InChIInChI=1S/C29H27FN4O3/c1-17(2)34-28(19-8-13-22(36-4)14-9-19)32-26-25(20-10-15-24(37-5)23(30)16-20)31-27(33-29(26)34)18-6-11-21(35-3)12-7-18/h6-17H,1-5H3
InChIKeyZZKQEMGFYGNOKH-UHFFFAOYSA-N
XLogP6.57
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine (CID 25140273) is 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine is COc1ccc(-c2nc(-c3ccc(OC)c(F)c3)c3nc(-c4ccc(OC)cc4)n(C(C)C)c3n2)cc1.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine?
The InChIKey is ZZKQEMGFYGNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-17(2)34-28(19-8-13-22(36-4)14-9-19)32-26-25(20-10-15-24(37-5)23(30)16-20)31-27(33-29(26)34)18-6-11-21(35-3)12-7-18/h6-17H,1-5H3.
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine?
6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine has a molecular weight of 498.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine is sourced from PubChem (CID 25140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).