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

C22H31F2N7O2 — CID 168954076

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

1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione (PubChem CID 168954076) has the molecular formula C22H31F2N7O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione.

Molecular Properties

• Compound Name: 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione
• PubChem CID: 168954076
• Molecular Formula: C22H31F2N7O2
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.25
• IUPAC Name: 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione
• SMILES: C[C@H]1CCN1c1nc(N2CCN(C(=O)CC(=O)N3CCNCC3)CC2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C22H31F2N7O2/c1-15-3-7-31(15)21-26-19-16(2-4-22(19,23)24)20(27-21)30-12-10-29(11-13-30)18(33)14-17(32)28-8-5-25-6-9-28/h15,25H,2-14H2,1H3/t15-/m0/s1
• InChIKey: GIJIPAVMUDPNFU-HNNXBMFYSA-N
• XLogP: 0.58
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione (CID 168954076) is 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione.

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

The canonical SMILES for 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione is C[C@H]1CCN1c1nc(N2CCN(C(=O)CC(=O)N3CCNCC3)CC2)c2c(n1)C(F)(F)CC2.

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

The InChIKey is GIJIPAVMUDPNFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31F2N7O2/c1-15-3-7-31(15)21-26-19-16(2-4-22(19,23)24)20(27-21)30-12-10-29(11-13-30)18(33)14-17(32)28-8-5-25-6-9-28/h15,25H,2-14H2,1H3/t15-/m0/s1.

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

1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione has a molecular weight of 463.53 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione is sourced from PubChem (CID 168954076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).