ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate

C27H38N4O4S — CID 59723950

About ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate

ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 59723950) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate
• PubChem CID: 59723950
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate
• SMILES: CCCc1nn(CC)c2c(=O)n(CCCOc3ccc(SC(C)(C)C(=O)OCC)cc3)c(CC)nc12
• InChI: InChI=1S/C27H38N4O4S/c1-7-12-21-23-24(31(9-3)29-21)25(32)30(22(8-2)28-23)17-11-18-35-19-13-15-20(16-14-19)36-27(5,6)26(33)34-10-4/h13-16H,7-12,17-18H2,1-6H3
• InChIKey: IFBJOPLFLUMPLV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate (CID 59723950) is ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate is CCCc1nn(CC)c2c(=O)n(CCCOc3ccc(SC(C)(C)C(=O)OCC)cc3)c(CC)nc12.

What is the InChIKey of ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate?

The InChIKey is IFBJOPLFLUMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-7-12-21-23-24(31(9-3)29-21)25(32)30(22(8-2)28-23)17-11-18-35-19-13-15-20(16-14-19)36-27(5,6)26(33)34-10-4/h13-16H,7-12,17-18H2,1-6H3.

What are the key properties of ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate?

ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 514.69 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).