5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C21H26N6O3 — CID 135438524

About 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135438524) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135438524
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1
• InChI: InChI=1S/C21H26N6O3/c1-5-7-30-21-15(8-13(9-22-21)12(3)28)19-23-17-16(6-2)27(14-10-26(4)11-14)25-18(17)20(29)24-19/h8-9,14H,5-7,10-11H2,1-4H3,(H,23,24,29)
• InChIKey: CXFRDANOUSHETD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135438524) is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1.

What is the InChIKey of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is CXFRDANOUSHETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-7-30-21-15(8-13(9-22-21)12(3)28)19-23-17-16(6-2)27(14-10-26(4)11-14)25-18(17)20(29)24-19/h8-9,14H,5-7,10-11H2,1-4H3,(H,23,24,29).

What are the key properties of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 410.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).