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

C21H26N6O3 — CID 135438524

IUPAC5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-5-7-30-21-15(8-13(9-22-21)12(3)28)19-23-17-16(6-2)27(14-10-26(4)11-14)25-18(17)20(29)24-19/h8-9,14H,5-7,10-11H2,1-4H3,(H,23,24,29)
InChIKeyCXFRDANOUSHETD-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.22
Rot. Bonds7

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

5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135438524) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135438524
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N6O3/c1-5-7-30-21-15(8-13(9-22-21)12(3)28)19-23-17-16(6-2)27(14-10-26(4)11-14)25-18(17)20(29)24-19/h8-9,14H,5-7,10-11H2,1-4H3,(H,23,24,29)
InChIKeyCXFRDANOUSHETD-UHFFFAOYSA-N
XLogP2.22
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135438524) is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CXFRDANOUSHETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-7-30-21-15(8-13(9-22-21)12(3)28)19-23-17-16(6-2)27(14-10-26(4)11-14)25-18(17)20(29)24-19/h8-9,14H,5-7,10-11H2,1-4H3,(H,23,24,29).
What are the key properties of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 410.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).