ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate

C20H32N4O3S — CID 70482857

IUPACethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate
SMILESCCCCCCCCOc1c2ncnc(SC(C)CC(=O)OCC)c2nn1C
InChIInChI=1S/C20H32N4O3S/c1-5-7-8-9-10-11-12-27-20-18-17(23-24(20)4)19(22-14-21-18)28-15(3)13-16(25)26-6-2/h14-15H,5-13H2,1-4H3
InChIKeySFWQRULYRZYDHY-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.54
Rot. Bonds13

About ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate

ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate (PubChem CID 70482857) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate
PubChem CID70482857
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nameethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate
SMILESCCCCCCCCOc1c2ncnc(SC(C)CC(=O)OCC)c2nn1C
InChIInChI=1S/C20H32N4O3S/c1-5-7-8-9-10-11-12-27-20-18-17(23-24(20)4)19(22-14-21-18)28-15(3)13-16(25)26-6-2/h14-15H,5-13H2,1-4H3
InChIKeySFWQRULYRZYDHY-UHFFFAOYSA-N
XLogP4.54
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
CID 6447792
ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate
CID 70496973
5-hexoxy-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 66011970
ethyl 3-octylsulfanylbutanoate
CID 101473802
5-hexoxy-1,3-dimethylpyrazol-4-amine
CID 43554474
ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate
CID 70482703
hexyl 3-acetylsulfanylbutanoate
CID 87907665
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
CID 157435785
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate?
The IUPAC name of ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate (CID 70482857) is ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate is CCCCCCCCOc1c2ncnc(SC(C)CC(=O)OCC)c2nn1C.
What is the InChIKey of ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate?
The InChIKey is SFWQRULYRZYDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-5-7-8-9-10-11-12-27-20-18-17(23-24(20)4)19(22-14-21-18)28-15(3)13-16(25)26-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate?
ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate has a molecular weight of 408.57 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate is sourced from PubChem (CID 70482857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).