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

C25H33N5O6S — CID 135543088

IUPAC3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)O)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H33N5O6S/c1-4-6-19-22-23(29(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)36-5-2)37(34,35)30-13-11-16(12-14-30)7-10-21(31)32/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,31,32)(H,26,27,33)
InChIKeyCWRKHPCKDQGTTI-UHFFFAOYSA-N
MW531.64 g/mol
LogP2.94
Rot. Bonds10

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

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 135543088) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 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]sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid
PubChem CID135543088
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)O)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H33N5O6S/c1-4-6-19-22-23(29(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)36-5-2)37(34,35)30-13-11-16(12-14-30)7-10-21(31)32/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,31,32)(H,26,27,33)
InChIKeyCWRKHPCKDQGTTI-UHFFFAOYSA-N
XLogP2.94
TPSA147.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid (CID 135543088) is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid.
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]sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCC(=O)O)CC4)ccc3OCC)nc12.
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]sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is CWRKHPCKDQGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-4-6-19-22-23(29(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)36-5-2)37(34,35)30-13-11-16(12-14-30)7-10-21(31)32/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,31,32)(H,26,27,33).
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]sulfonylpiperidin-4-yl]propanoic acid?
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 135543088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).