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

C24H26N6O3 — CID 135520505

IUPAC5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=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)
InChIKeyZXUXLNXJLINUPY-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.57
Rot. Bonds9

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 Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135520505
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=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)
InChIKeyZXUXLNXJLINUPY-UHFFFAOYSA-N
XLogP3.57
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.57
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-(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).