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

C22H28N6O3 — CID 135503009

IUPAC5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CCC)n(C3CN(C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C22H28N6O3/c1-5-7-17-18-19(26-28(17)15-11-27(4)12-15)21(30)25-20(24-18)16-9-14(13(3)29)10-23-22(16)31-8-6-2/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25,30)
InChIKeyPQMBIRFSGDWBOE-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.61
Rot. Bonds8

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

5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135503009) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135503009
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CCC)n(C3CN(C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C22H28N6O3/c1-5-7-17-18-19(26-28(17)15-11-27(4)12-15)21(30)25-20(24-18)16-9-14(13(3)29)10-23-22(16)31-8-6-2/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25,30)
InChIKeyPQMBIRFSGDWBOE-UHFFFAOYSA-N
XLogP2.61
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.61
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)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135503009) is 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ncc(C(C)=O)cc1-c1nc2c(CCC)n(C3CN(C)C3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is PQMBIRFSGDWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-7-17-18-19(26-28(17)15-11-27(4)12-15)21(30)25-20(24-18)16-9-14(13(3)29)10-23-22(16)31-8-6-2/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25,30).
What are the key properties of 5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 424.51 g/mol, XLogP of 2.61, 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-propoxy-3-pyridinyl)-2-(1-methylazetidin-3-yl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135503009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).