7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane

C24H33N3O3S — CID 76683715

IUPAC7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane
SMILESCCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1
InChIInChI=1S/C24H33N3O3S/c1-3-19-17-25-23(26-18-19)27-12-10-24(11-13-27)15-20(16-24)5-4-14-30-21-6-8-22(9-7-21)31(2,28)29/h6-9,17-18,20H,3-5,10-16H2,1-2H3
InChIKeyUGRFWMIBRRUSLG-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.30
Rot. Bonds8

About 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane

7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane (PubChem CID 76683715) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane
PubChem CID76683715
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane
SMILESCCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1
InChIInChI=1S/C24H33N3O3S/c1-3-19-17-25-23(26-18-19)27-12-10-24(11-13-27)15-20(16-24)5-4-14-30-21-6-8-22(9-7-21)31(2,28)29/h6-9,17-18,20H,3-5,10-16H2,1-2H3
InChIKeyUGRFWMIBRRUSLG-UHFFFAOYSA-N
XLogP4.30
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane (CID 76683715) is 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane is CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane?
The InChIKey is UGRFWMIBRRUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-3-19-17-25-23(26-18-19)27-12-10-24(11-13-27)15-20(16-24)5-4-14-30-21-6-8-22(9-7-21)31(2,28)29/h6-9,17-18,20H,3-5,10-16H2,1-2H3.
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane?
7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane has a molecular weight of 443.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 76683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).