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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Related Compounds

5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135505670
5-[2-butoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135536977
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-ethyl-3-azetidinyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135427992
5-(5-acetyl-2-propoxypyridin-3-yl)-3-ethyl-2-(1-methylazetidin-3-yl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135438524
5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-[2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135487696
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(3-azetidinyl)-3-ethyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135489339
5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135491781
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(3-azetidinyl)-3-propyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135491934
5-(5-acetyl-2-isobutoxy-3-pyridinyl)-3-ethyl-2-(1-methyl-3-azetidinyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135491938
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methyl-3-azetidinyl)-3-propyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135503009
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(4-piperidinyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135505809
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methyl-4-piperidinyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135505815

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).