2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone

C26H31ClFN7O — CID 58255085

About 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone

2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone (PubChem CID 58255085) has the molecular formula C26H31ClFN7O and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone
• PubChem CID: 58255085
• Molecular Formula: C26H31ClFN7O
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5CCC5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H31ClFN7O/c1-16-10-19(12-23-29-14-21(27)26(30-23)31-24-11-17(2)32-33-24)22(28)13-20(16)18-4-8-35(9-5-18)25(36)15-34-6-3-7-34/h10-11,13-14,18H,3-9,12,15H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: PHKAAPAJTHKMQO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone (CID 58255085) is 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone is Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C(=O)CN5CCC5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone?

The InChIKey is PHKAAPAJTHKMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O/c1-16-10-19(12-23-29-14-21(27)26(30-23)31-24-11-17(2)32-33-24)22(28)13-20(16)18-4-8-35(9-5-18)25(36)15-34-6-3-7-34/h10-11,13-14,18H,3-9,12,15H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone?

2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone has a molecular weight of 512.03 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58255085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).