3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C25H28N6O3 — CID 70871404

About 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 70871404) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• PubChem CID: 70871404
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• SMILES: C[C@@H](c1cccc(-c2ncc(O[C@H](C)C(C)(C)O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O
• InChI: InChI=1S/C25H28N6O3/c1-16(23-22(32)9-10-31(29-23)20-12-28-30(5)15-20)18-7-6-8-19(11-18)24-26-13-21(14-27-24)34-17(2)25(3,4)33/h6-17,33H,1-5H3/t16-,17+/m0/s1
• InChIKey: KOOPFXDKFBSTGA-DLBZAZTESA-N
• XLogP: 3.11
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The IUPAC name of 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 70871404) is 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

What is the SMILES notation for 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The canonical SMILES for 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is C[C@@H](c1cccc(-c2ncc(O[C@H](C)C(C)(C)O)cn2)c1)c1nn(-c2cnn(C)c2)ccc1=O.

What is the InChIKey of 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The InChIKey is KOOPFXDKFBSTGA-DLBZAZTESA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16(23-22(32)9-10-31(29-23)20-12-28-30(5)15-20)18-7-6-8-19(11-18)24-26-13-21(14-27-24)34-17(2)25(3,4)33/h6-17,33H,1-5H3/t16-,17+/m0/s1.

What are the key properties of 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 460.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 70871404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).