[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone

C21H26FN5O — CID 126435260

About [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone

[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone (PubChem CID 126435260) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 126435260
• Molecular Formula: C21H26FN5O
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.21
• IUPAC Name: [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
• SMILES: CNc1nc(-c2ccc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)cc2)ncc1F
• InChI: InChI=1S/C21H26FN5O/c1-14-5-3-4-10-27(14)17-12-26(13-17)21(28)16-8-6-15(7-9-16)19-24-11-18(22)20(23-2)25-19/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
• InChIKey: DQTJEOFCALVPNH-AWEZNQCLSA-N
• XLogP: 3.02
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone (CID 126435260) is [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone is CNc1nc(-c2ccc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)cc2)ncc1F.

What is the InChIKey of [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone?

The InChIKey is DQTJEOFCALVPNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-14-5-3-4-10-27(14)17-12-26(13-17)21(28)16-8-6-15(7-9-16)19-24-11-18(22)20(23-2)25-19/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1.

What are the key properties of [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone?

[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 126435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).