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

C25H34N6O3 — CID 135491781

IUPAC5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(CC)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C25H34N6O3/c1-5-8-13-34-25-19(14-17(15-26-25)16(4)32)23-27-21-20(6-2)31(29-22(21)24(33)28-23)18-9-11-30(7-3)12-10-18/h14-15,18H,5-13H2,1-4H3,(H,27,28,33)
InChIKeyNYWJLHDQEMYKGW-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.78
Rot. Bonds9

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

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135491781) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135491781
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(CC)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C25H34N6O3/c1-5-8-13-34-25-19(14-17(15-26-25)16(4)32)23-27-21-20(6-2)31(29-22(21)24(33)28-23)18-9-11-30(7-3)12-10-18/h14-15,18H,5-13H2,1-4H3,(H,27,28,33)
InChIKeyNYWJLHDQEMYKGW-UHFFFAOYSA-N
XLogP3.78
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.78
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-ethylpiperidin-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-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135491781) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(CC)CC3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is NYWJLHDQEMYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-8-13-34-25-19(14-17(15-26-25)16(4)32)23-27-21-20(6-2)31(29-22(21)24(33)28-23)18-9-11-30(7-3)12-10-18/h14-15,18H,5-13H2,1-4H3,(H,27,28,33).
What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 466.59 g/mol, XLogP of 3.78, 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-(1-ethylpiperidin-4-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135491781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).