2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine

C26H24N6OS — CID 117085743

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(N3CCc4ccccc4C3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H24N6OS/c1-2-8-22(9-3-1)33-14-12-27-24-23-25(32(18-28-23)21-11-15-34-17-21)30-26(29-24)31-13-10-19-6-4-5-7-20(19)16-31/h1-9,11,15,17-18H,10,12-14,16H2,(H,27,29,30)
InChIKeyJTZJMUMHRGKYHT-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.93
Rot. Bonds7

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117085743) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117085743
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(N3CCc4ccccc4C3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H24N6OS/c1-2-8-22(9-3-1)33-14-12-27-24-23-25(32(18-28-23)21-11-15-34-17-21)30-26(29-24)31-13-10-19-6-4-5-7-20(19)16-31/h1-9,11,15,17-18H,10,12-14,16H2,(H,27,29,30)
InChIKeyJTZJMUMHRGKYHT-UHFFFAOYSA-N
XLogP4.93
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine (CID 117085743) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine is c1ccc(OCCNc2nc(N3CCc4ccccc4C3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is JTZJMUMHRGKYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-2-8-22(9-3-1)33-14-12-27-24-23-25(32(18-28-23)21-11-15-34-17-21)30-26(29-24)31-13-10-19-6-4-5-7-20(19)16-31/h1-9,11,15,17-18H,10,12-14,16H2,(H,27,29,30).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 468.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117085743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).