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

C24H32N6O3 — CID 135544114

IUPAC5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(C)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C24H32N6O3/c1-5-7-12-33-24-18(13-16(14-25-24)15(3)31)22-26-20-19(6-2)30(28-21(20)23(32)27-22)17-8-10-29(4)11-9-17/h13-14,17H,5-12H2,1-4H3,(H,26,27,32)
InChIKeyVSENBPHLXIVGAC-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.39
Rot. Bonds8

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

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135544114) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135544114
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(C)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C24H32N6O3/c1-5-7-12-33-24-18(13-16(14-25-24)15(3)31)22-26-20-19(6-2)30(28-21(20)23(32)27-22)17-8-10-29(4)11-9-17/h13-14,17H,5-12H2,1-4H3,(H,26,27,32)
InChIKeyVSENBPHLXIVGAC-UHFFFAOYSA-N
XLogP3.39
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
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)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135544114) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(C)CC3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is VSENBPHLXIVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-5-7-12-33-24-18(13-16(14-25-24)15(3)31)22-26-20-19(6-2)30(28-21(20)23(32)27-22)17-8-10-29(4)11-9-17/h13-14,17H,5-12H2,1-4H3,(H,26,27,32).
What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 452.56 g/mol, XLogP of 3.39, 8 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-(1-methylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135544114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).