2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone

C21H30F2N6O2 — CID 168954113

About 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone

2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954113) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone
• PubChem CID: 168954113
• Molecular Formula: C21H30F2N6O2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.24
• IUPAC Name: 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone
• SMILES: C[C@H]1CCN1c1nc(N2C[C@@H](OCC(=O)N3CCNCC3)[C@@H]2C)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C21H30F2N6O2/c1-13-4-8-28(13)20-25-18-15(3-5-21(18,22)23)19(26-20)29-11-16(14(29)2)31-12-17(30)27-9-6-24-7-10-27/h13-14,16,24H,3-12H2,1-2H3/t13-,14-,16+/m0/s1
• InChIKey: MTUSXHKSYNLNNE-OFQRWUPVSA-N
• XLogP: 1.14
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone?

The IUPAC name of 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954113) is 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone.

What is the SMILES notation for 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone?

The canonical SMILES for 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2C[C@@H](OCC(=O)N3CCNCC3)[C@@H]2C)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone?

The InChIKey is MTUSXHKSYNLNNE-OFQRWUPVSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-13-4-8-28(13)20-25-18-15(3-5-21(18,22)23)19(26-20)29-11-16(14(29)2)31-12-17(30)27-9-6-24-7-10-27/h13-14,16,24H,3-12H2,1-2H3/t13-,14-,16+/m0/s1.

What are the key properties of 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone?

2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 436.51 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).