2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

C20H25F2N7O2 — CID 165395299

About 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 165395299) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 165395299
• Molecular Formula: C20H25F2N7O2
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: C[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCN(C)CC3)n2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C20H25F2N7O2/c1-12-4-6-29(12)19-24-16(13-3-5-20(21,22)17(13)25-19)18-23-14(31-26-18)11-15(30)28-9-7-27(2)8-10-28/h12H,3-11H2,1-2H3/t12-/m0/s1
• InChIKey: QFXPXPBMRAENPQ-LBPRGKRZSA-N
• XLogP: 1.48
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 165395299) is 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is C[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCN(C)CC3)n2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is QFXPXPBMRAENPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-12-4-6-29(12)19-24-16(13-3-5-20(21,22)17(13)25-19)18-23-14(31-26-18)11-15(30)28-9-7-27(2)8-10-28/h12H,3-11H2,1-2H3/t12-/m0/s1.

What are the key properties of 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 433.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 165395299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).