2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine

C26H24N6O2S — CID 117081897

IUPAC2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C26H24N6O2S/c1-33-22-8-2-18(3-9-22)24-29-25(23-26(30-24)32(17-27-23)21-10-15-35-16-21)28-19-4-6-20(7-5-19)31-11-13-34-14-12-31/h2-10,15-17H,11-14H2,1H3,(H,28,29,30)
InChIKeyQUOIBYHJTDIWGE-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine

2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117081897) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117081897
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C26H24N6O2S/c1-33-22-8-2-18(3-9-22)24-29-25(23-26(30-24)32(17-27-23)21-10-15-35-16-21)28-19-4-6-20(7-5-19)31-11-13-34-14-12-31/h2-10,15-17H,11-14H2,1H3,(H,28,29,30)
InChIKeyQUOIBYHJTDIWGE-UHFFFAOYSA-N
XLogP5.13
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine (CID 117081897) is 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine is COc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is QUOIBYHJTDIWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-33-22-8-2-18(3-9-22)24-29-25(23-26(30-24)32(17-27-23)21-10-15-35-16-21)28-19-4-6-20(7-5-19)31-11-13-34-14-12-31/h2-10,15-17H,11-14H2,1H3,(H,28,29,30).
What are the key properties of 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 484.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117081897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).