2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine

C25H17N5OS — CID 117083723

IUPAC2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine
SMILESc1ccc(Oc2ccc(Nc3nc(-c4csc5ccccc45)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C25H17N5OS/c1-2-6-17(7-3-1)31-18-12-10-16(11-13-18)28-25-22-24(27-15-26-22)29-23(30-25)20-14-32-21-9-5-4-8-19(20)21/h1-15H,(H2,26,27,28,29,30)
InChIKeyYOKKKRJVLBCDCQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.77
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine

2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine (PubChem CID 117083723) has the molecular formula C25H17N5OS and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine
PubChem CID117083723
Molecular FormulaC25H17N5OS
Molecular Weight435.51 g/mol
Exact Mass435.12
IUPAC Name2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine
SMILESc1ccc(Oc2ccc(Nc3nc(-c4csc5ccccc45)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C25H17N5OS/c1-2-6-17(7-3-1)31-18-12-10-16(11-13-18)28-25-22-24(27-15-26-22)29-23(30-25)20-14-32-21-9-5-4-8-19(20)21/h1-15H,(H2,26,27,28,29,30)
InChIKeyYOKKKRJVLBCDCQ-UHFFFAOYSA-N
XLogP6.77
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine (CID 117083723) is 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine is c1ccc(Oc2ccc(Nc3nc(-c4csc5ccccc45)nc4nc[nH]c34)cc2)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine?
The InChIKey is YOKKKRJVLBCDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5OS/c1-2-6-17(7-3-1)31-18-12-10-16(11-13-18)28-25-22-24(27-15-26-22)29-23(30-25)20-14-32-21-9-5-4-8-19(20)21/h1-15H,(H2,26,27,28,29,30).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine?
2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine has a molecular weight of 435.51 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)-7H-purin-6-amine is sourced from PubChem (CID 117083723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).