N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

C24H22N6O2S — CID 117086767

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(OC)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C24H22N6O2S/c1-31-19-6-3-16(4-7-19)9-11-25-23-21-24(30(15-27-21)18-10-12-33-14-18)29-22(28-23)17-5-8-20(32-2)26-13-17/h3-8,10,12-15H,9,11H2,1-2H3,(H,25,28,29)
InChIKeyQITHCMJJPXGXEC-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.61
Rot. Bonds8

About N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117086767) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117086767
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(OC)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C24H22N6O2S/c1-31-19-6-3-16(4-7-19)9-11-25-23-21-24(30(15-27-21)18-10-12-33-14-18)29-22(28-23)17-5-8-20(32-2)26-13-17/h3-8,10,12-15H,9,11H2,1-2H3,(H,25,28,29)
InChIKeyQITHCMJJPXGXEC-UHFFFAOYSA-N
XLogP4.61
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (CID 117086767) is N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is COc1ccc(CCNc2nc(-c3ccc(OC)nc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is QITHCMJJPXGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-31-19-6-3-16(4-7-19)9-11-25-23-21-24(30(15-27-21)18-10-12-33-14-18)29-22(28-23)17-5-8-20(32-2)26-13-17/h3-8,10,12-15H,9,11H2,1-2H3,(H,25,28,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 458.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(6-methoxy-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117086767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).