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

C22H24N6O2S — CID 117090063

IUPAC2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C22H24N6O2S/c1-29-18-4-2-16(3-5-18)20-25-21(23-7-8-27-9-11-30-12-10-27)19-22(26-20)28(15-24-19)17-6-13-31-14-17/h2-6,13-15H,7-12H2,1H3,(H,23,25,26)
InChIKeyVSOCWDBTOFOPLJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.30
Rot. Bonds7

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

2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117090063) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117090063
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(-c2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C22H24N6O2S/c1-29-18-4-2-16(3-5-18)20-25-21(23-7-8-27-9-11-30-12-10-27)19-22(26-20)28(15-24-19)17-6-13-31-14-17/h2-6,13-15H,7-12H2,1H3,(H,23,25,26)
InChIKeyVSOCWDBTOFOPLJ-UHFFFAOYSA-N
XLogP3.30
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine (CID 117090063) is 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine is COc1ccc(-c2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is VSOCWDBTOFOPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-29-18-4-2-16(3-5-18)20-25-21(23-7-8-27-9-11-30-12-10-27)19-22(26-20)28(15-24-19)17-6-13-31-14-17/h2-6,13-15H,7-12H2,1H3,(H,23,25,26).
What are the key properties of 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine?
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 436.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).