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

C25H23N7O2S — CID 117085600

IUPAC2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C25H23N7O2S/c1-33-21-7-2-17(14-26-21)23-29-24(22-25(30-23)32(16-27-22)20-8-13-35-15-20)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h2-8,13-16H,9-12H2,1H3,(H,28,29,30)
InChIKeyWRIJKXRSKFXPOY-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.53
Rot. Bonds6

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

2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117085600) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117085600
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C25H23N7O2S/c1-33-21-7-2-17(14-26-21)23-29-24(22-25(30-23)32(16-27-22)20-8-13-35-15-20)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h2-8,13-16H,9-12H2,1H3,(H,28,29,30)
InChIKeyWRIJKXRSKFXPOY-UHFFFAOYSA-N
XLogP4.53
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine (CID 117085600) is 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine is COc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccsc4)c3n2)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is WRIJKXRSKFXPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-33-21-7-2-17(14-26-21)23-29-24(22-25(30-23)32(16-27-22)20-8-13-35-15-20)28-18-3-5-19(6-4-18)31-9-11-34-12-10-31/h2-8,13-16H,9-12H2,1H3,(H,28,29,30).
What are the key properties of 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine?
2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 485.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117085600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).