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

C21H26N6O3 — CID 135438525

IUPAC5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CNC3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-4-6-7-30-21-15(8-13(9-23-21)12(3)28)19-24-17-16(5-2)27(14-10-22-11-14)26-18(17)20(29)25-19/h8-9,14,22H,4-7,10-11H2,1-3H3,(H,24,25,29)
InChIKeyZOVZZKNBTZPKSP-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.27
Rot. Bonds8

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

5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135438525) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135438525
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CNC3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-4-6-7-30-21-15(8-13(9-23-21)12(3)28)19-24-17-16(5-2)27(14-10-22-11-14)26-18(17)20(29)25-19/h8-9,14,22H,4-7,10-11H2,1-3H3,(H,24,25,29)
InChIKeyZOVZZKNBTZPKSP-UHFFFAOYSA-N
XLogP2.27
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135438525) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CNC3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is ZOVZZKNBTZPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-4-6-7-30-21-15(8-13(9-23-21)12(3)28)19-24-17-16(5-2)27(14-10-22-11-14)26-18(17)20(29)25-19/h8-9,14,22H,4-7,10-11H2,1-3H3,(H,24,25,29).
What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 410.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2-butoxy-3-pyridinyl)-2-(azetidin-3-yl)-3-ethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135438525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).