2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine

C26H25N7O2S — CID 117082976

IUPAC2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H25N7O2S/c1-2-4-21(5-3-1)35-12-9-27-25-23-26(33(18-29-23)20-8-15-36-17-20)31-24(30-25)19-6-7-22(28-16-19)32-10-13-34-14-11-32/h1-8,15-18H,9-14H2,(H,27,30,31)
InChIKeyWKGMDXJKMRCEST-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.27
Rot. Bonds8

About 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine

2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117082976) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117082976
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H25N7O2S/c1-2-4-21(5-3-1)35-12-9-27-25-23-26(33(18-29-23)20-8-15-36-17-20)31-24(30-25)19-6-7-22(28-16-19)32-10-13-34-14-11-32/h1-8,15-18H,9-14H2,(H,27,30,31)
InChIKeyWKGMDXJKMRCEST-UHFFFAOYSA-N
XLogP4.27
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine (CID 117082976) is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine is c1ccc(OCCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is WKGMDXJKMRCEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-2-4-21(5-3-1)35-12-9-27-25-23-26(33(18-29-23)20-8-15-36-17-20)31-24(30-25)19-6-7-22(28-16-19)32-10-13-34-14-11-32/h1-8,15-18H,9-14H2,(H,27,30,31).
What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine?
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 499.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117082976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).