1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea

C22H26FN5O3 — CID 166532053

About 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea (PubChem CID 166532053) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
• PubChem CID: 166532053
• Molecular Formula: C22H26FN5O3
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.20
• IUPAC Name: 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2cnc(N3CC(C)(O)C3)nc2)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C22H26FN5O3/c1-12(2)18(19-13(3)16-7-14(23)5-6-17(16)31-19)27-21(29)26-15-8-24-20(25-9-15)28-10-22(4,30)11-28/h5-9,12,18,30H,10-11H2,1-4H3,(H2,26,27,29)/t18-/m0/s1
• InChIKey: DPYRIUZHLAJXQD-SFHVURJKSA-N
• XLogP: 3.76
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea (CID 166532053) is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The canonical SMILES for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N3CC(C)(O)C3)nc2)C(C)C)oc2ccc(F)cc12.

What is the InChIKey of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The InChIKey is DPYRIUZHLAJXQD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-12(2)18(19-13(3)16-7-14(23)5-6-17(16)31-19)27-21(29)26-15-8-24-20(25-9-15)28-10-22(4,30)11-28/h5-9,12,18,30H,10-11H2,1-4H3,(H2,26,27,29)/t18-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 427.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 166532053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).