5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C24H26N6O3 — CID 135520505

About 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135520505) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135520505
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
• InChI: InChI=1S/C24H26N6O3/c1-4-6-11-33-24-18(12-16(13-26-24)15(3)31)22-27-20-19(5-2)30(29-21(20)23(32)28-22)14-17-9-7-8-10-25-17/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,27,28,32)
• InChIKey: ZXUXLNXJLINUPY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135520505) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1.

What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is ZXUXLNXJLINUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-6-11-33-24-18(12-16(13-26-24)15(3)31)22-27-20-19(5-2)30(29-21(20)23(32)28-22)14-17-9-7-8-10-25-17/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,27,28,32).

What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 446.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135520505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).