ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate

C28H44N4O3S — CID 6447792

IUPACethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOc1c2ncnc(SCC(=O)OCC)c2nn1C
InChIInChI=1S/C28H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-28-26-25(31-32(28)3)27(30-23-29-26)36-22-24(33)34-5-2/h9-10,12-13,23H,4-8,11,14-22H2,1-3H3/b10-9+,13-12+
InChIKeyAQRAFDBBIILVJM-OKLKQMLOSA-N
MW516.75 g/mol
LogP7.21
Rot. Bonds20

About ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate

ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate (PubChem CID 6447792) has the molecular formula C28H44N4O3S and a molecular weight of 516.75 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
PubChem CID6447792
Molecular FormulaC28H44N4O3S
Molecular Weight516.75 g/mol
Exact Mass516.31
IUPAC Nameethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOc1c2ncnc(SCC(=O)OCC)c2nn1C
InChIInChI=1S/C28H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-28-26-25(31-32(28)3)27(30-23-29-26)36-22-24(33)34-5-2/h9-10,12-13,23H,4-8,11,14-22H2,1-3H3/b10-9+,13-12+
InChIKeyAQRAFDBBIILVJM-OKLKQMLOSA-N
XLogP7.21
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate with MolForge

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Related Compounds

ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate
CID 70482857
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate (CID 6447792) is ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate is CCCCC/C=C/C/C=C/CCCCCCCCOc1c2ncnc(SCC(=O)OCC)c2nn1C.
What is the InChIKey of ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate?
The InChIKey is AQRAFDBBIILVJM-OKLKQMLOSA-N. The full InChI is InChI=1S/C28H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-28-26-25(31-32(28)3)27(30-23-29-26)36-22-24(33)34-5-2/h9-10,12-13,23H,4-8,11,14-22H2,1-3H3/b10-9+,13-12+.
What are the key properties of ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate?
ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate has a molecular weight of 516.75 g/mol, XLogP of 7.21, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate is sourced from PubChem (CID 6447792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).