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

C21H25N5O3 — CID 135730595

IUPAC5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESC#Cc1cnc(OCCCC)c(-c2nc3c(CC)nn(CCOC)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H25N5O3/c1-5-8-10-29-21-15(12-14(6-2)13-22-21)19-23-17-16(7-3)25-26(9-11-28-4)18(17)20(27)24-19/h2,12-13H,5,7-11H2,1,3-4H3,(H,23,24,27)
InChIKeyZATAGOYLQSNZEK-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.55
Rot. Bonds9

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

5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135730595) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135730595
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESC#Cc1cnc(OCCCC)c(-c2nc3c(CC)nn(CCOC)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H25N5O3/c1-5-8-10-29-21-15(12-14(6-2)13-22-21)19-23-17-16(7-3)25-26(9-11-28-4)18(17)20(27)24-19/h2,12-13H,5,7-11H2,1,3-4H3,(H,23,24,27)
InChIKeyZATAGOYLQSNZEK-UHFFFAOYSA-N
XLogP2.55
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135730595) is 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is C#Cc1cnc(OCCCC)c(-c2nc3c(CC)nn(CCOC)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZATAGOYLQSNZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-5-8-10-29-21-15(12-14(6-2)13-22-21)19-23-17-16(7-3)25-26(9-11-28-4)18(17)20(27)24-19/h2,12-13H,5,7-11H2,1,3-4H3,(H,23,24,27).
What are the key properties of 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 395.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135730595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).