tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C25H36F2N6O4 — CID 168954035

About tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954035) has the molecular formula C25H36F2N6O4 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
• PubChem CID: 168954035
• Molecular Formula: C25H36F2N6O4
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
• SMILES: C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C25H36F2N6O4/c1-16-6-8-33(16)22-28-20-18(5-7-25(20,26)27)21(29-22)32-13-17(14-32)36-15-19(34)30-9-11-31(12-10-30)23(35)37-24(2,3)4/h16-17H,5-15H2,1-4H3/t16-/m0/s1
• InChIKey: UDOLYNIHKNDEQT-INIZCTEOSA-N
• XLogP: 2.40
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954035) is tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

The InChIKey is UDOLYNIHKNDEQT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H36F2N6O4/c1-16-6-8-33(16)22-28-20-18(5-7-25(20,26)27)21(29-22)32-13-17(14-32)36-15-19(34)30-9-11-31(12-10-30)23(35)37-24(2,3)4/h16-17H,5-15H2,1-4H3/t16-/m0/s1.

What are the key properties of tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).