4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine

C16H17N5O3S — CID 25070231

IUPAC4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine
SMILESCS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C16H17N5O3S/c1-25(22,23)12-4-2-11(3-5-12)14-19-15-13(17-10-18-15)16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,17,18,19,20)
InChIKeyZGRFVCAKILQHFE-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.26
Rot. Bonds3

About 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine

4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine (PubChem CID 25070231) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine
PubChem CID25070231
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine
SMILESCS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C16H17N5O3S/c1-25(22,23)12-4-2-11(3-5-12)14-19-15-13(17-10-18-15)16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,17,18,19,20)
InChIKeyZGRFVCAKILQHFE-UHFFFAOYSA-N
XLogP1.26
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine (CID 25070231) is 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine is CS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine?
The InChIKey is ZGRFVCAKILQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-25(22,23)12-4-2-11(3-5-12)14-19-15-13(17-10-18-15)16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,17,18,19,20).
What are the key properties of 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine?
4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine has a molecular weight of 359.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)-7H-purin-6-yl]morpholine is sourced from PubChem (CID 25070231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).