tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C31H38N8O2 — CID 157427521

About tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 157427521) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 157427521
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: CC(c1ccnc(Cc2nc3ccc(-c4cc(N5CCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H38N8O2/c1-21(37-12-14-39(15-13-37)30(40)41-31(2,3)4)22-8-9-32-24(16-22)18-28-35-25-7-6-23(17-27(25)36-28)26-19-29(34-20-33-26)38-10-5-11-38/h6-9,16-17,19-21H,5,10-15,18H2,1-4H3,(H,35,36)
• InChIKey: BQDCPKCSSTYMDJ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 157427521) is tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Cc2nc3ccc(-c4cc(N5CCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is BQDCPKCSSTYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-21(37-12-14-39(15-13-37)30(40)41-31(2,3)4)22-8-9-32-24(16-22)18-28-35-25-7-6-23(17-27(25)36-28)26-19-29(34-20-33-26)38-10-5-11-38/h6-9,16-17,19-21H,5,10-15,18H2,1-4H3,(H,35,36).

What are the key properties of tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 157427521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).