4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one

C27H32N6O2S — CID 157336470

About 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one

4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one (PubChem CID 157336470) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one.

Molecular Properties

• Compound Name: 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one
• PubChem CID: 157336470
• Molecular Formula: C27H32N6O2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one
• SMILES: CCN(CC)CCCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C)(O)C2)c1
• InChI: InChI=1S/C27H32N6O2S/c1-4-31(5-2)11-6-8-23(34)19-14-22(29-25(15-19)32-17-27(3,35)18-32)20-16-28-33-12-10-21(30-26(20)33)24-9-7-13-36-24/h7,9-10,12-16,35H,4-6,8,11,17-18H2,1-3H3
• InChIKey: BFWYJWBPVRVTKD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?

The IUPAC name of 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one (CID 157336470) is 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one.

What is the SMILES notation for 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?

The canonical SMILES for 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one is CCN(CC)CCCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C)(O)C2)c1.

What is the InChIKey of 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?

The InChIKey is BFWYJWBPVRVTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-4-31(5-2)11-6-8-23(34)19-14-22(29-25(15-19)32-17-27(3,35)18-32)20-16-28-33-12-10-21(30-26(20)33)24-9-7-13-36-24/h7,9-10,12-16,35H,4-6,8,11,17-18H2,1-3H3.

What are the key properties of 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?

4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one has a molecular weight of 504.66 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylamino)-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one is sourced from PubChem (CID 157336470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).