5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H30N6O3S — CID 156738940

About 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 156738940) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 156738940
• Molecular Formula: C23H30N6O3S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.21
• IUPAC Name: 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(SN4CC(N5CC(O)C5)C4)ccc3OCC)nc12
• InChI: InChI=1S/C23H30N6O3S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-9-16(7-8-19(17)32-5-2)33-29-10-14(11-29)28-12-15(30)13-28/h7-9,14-15,30H,4-6,10-13H2,1-3H3,(H,24,25,31)
• InChIKey: ACCXSNFPPAZRPA-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 156738940) is 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(SN4CC(N5CC(O)C5)C4)ccc3OCC)nc12.

What is the InChIKey of 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is ACCXSNFPPAZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-9-16(7-8-19(17)32-5-2)33-29-10-14(11-29)28-12-15(30)13-28/h7-9,14-15,30H,4-6,10-13H2,1-3H3,(H,24,25,31).

What are the key properties of 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 470.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 156738940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).