8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine

C28H23N5OS — CID 117087232

IUPAC8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1c(-c2csc3ccccc23)nc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21
InChIInChI=1S/C28H23N5OS/c1-18(2)33-27(23-16-35-24-11-7-6-10-22(23)24)32-25-26(29-17-30-28(25)33)31-19-12-14-21(15-13-19)34-20-8-4-3-5-9-20/h3-18H,1-2H3,(H,29,30,31)
InChIKeyYRELBBZGGZVSSQ-UHFFFAOYSA-N
MW477.59 g/mol
LogP7.82
Rot. Bonds6

About 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine

8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine (PubChem CID 117087232) has the molecular formula C28H23N5OS and a molecular weight of 477.59 g/mol. Its IUPAC name is 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine
PubChem CID117087232
Molecular FormulaC28H23N5OS
Molecular Weight477.59 g/mol
Exact Mass477.16
IUPAC Name8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1c(-c2csc3ccccc23)nc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21
InChIInChI=1S/C28H23N5OS/c1-18(2)33-27(23-16-35-24-11-7-6-10-22(23)24)32-25-26(29-17-30-28(25)33)31-19-12-14-21(15-13-19)34-20-8-4-3-5-9-20/h3-18H,1-2H3,(H,29,30,31)
InChIKeyYRELBBZGGZVSSQ-UHFFFAOYSA-N
XLogP7.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine (CID 117087232) is 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine is CC(C)n1c(-c2csc3ccccc23)nc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc21.
What is the InChIKey of 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is YRELBBZGGZVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5OS/c1-18(2)33-27(23-16-35-24-11-7-6-10-22(23)24)32-25-26(29-17-30-28(25)33)31-19-12-14-21(15-13-19)34-20-8-4-3-5-9-20/h3-18H,1-2H3,(H,29,30,31).
What are the key properties of 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine?
8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 477.59 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117087232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).