3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate

C29H41N5O6S — CID 167703728

IUPAC3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate
SMILESCCCCCC(=O)OCCCC1CN(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1
InChIInChI=1S/C29H41N5O6S/c1-5-8-9-13-25(35)40-16-10-12-20-18-34(19-20)41(37,38)21-14-15-24(39-7-3)22(17-21)28-30-26-23(11-6-2)32-33(4)27(26)29(36)31-28/h14-15,17,20H,5-13,16,18-19H2,1-4H3,(H,30,31,36)
InChIKeyVUVMGFFFDMLONL-UHFFFAOYSA-N
MW587.74 g/mol
LogP4.20
Rot. Bonds15

About 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate (PubChem CID 167703728) has the molecular formula C29H41N5O6S and a molecular weight of 587.74 g/mol. Its IUPAC name is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate.

Molecular Properties

Compound Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate
PubChem CID167703728
Molecular FormulaC29H41N5O6S
Molecular Weight587.74 g/mol
Exact Mass587.28
IUPAC Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate
SMILESCCCCCC(=O)OCCCC1CN(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1
InChIInChI=1S/C29H41N5O6S/c1-5-8-9-13-25(35)40-16-10-12-20-18-34(19-20)41(37,38)21-14-15-24(39-7-3)22(17-21)28-30-26-23(11-6-2)32-33(4)27(26)29(36)31-28/h14-15,17,20H,5-13,16,18-19H2,1-4H3,(H,30,31,36)
InChIKeyVUVMGFFFDMLONL-UHFFFAOYSA-N
XLogP4.20
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate?
The IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate (CID 167703728) is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate.
What is the SMILES notation for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate?
The canonical SMILES for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate is CCCCCC(=O)OCCCC1CN(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)C1.
What is the InChIKey of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate?
The InChIKey is VUVMGFFFDMLONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O6S/c1-5-8-9-13-25(35)40-16-10-12-20-18-34(19-20)41(37,38)21-14-15-24(39-7-3)22(17-21)28-30-26-23(11-6-2)32-33(4)27(26)29(36)31-28/h14-15,17,20H,5-13,16,18-19H2,1-4H3,(H,30,31,36).
What are the key properties of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate?
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate has a molecular weight of 587.74 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate is sourced from PubChem (CID 167703728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).