2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C28H30N8O5 — CID 162737526

About 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737526) has the molecular formula C28H30N8O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737526
• Molecular Formula: C28H30N8O5
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: NC(=O)c1cnc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)nc1
• InChI: InChI=1S/C28H30N8O5/c29-27(37)19-13-30-23(31-14-19)17-41-26-3-1-2-24(33-26)35-9-7-34(8-10-35)16-25-32-21-5-4-18(28(38)39)12-22(21)36(25)15-20-6-11-40-20/h1-5,12-14,20H,6-11,15-17H2,(H2,29,37)(H,38,39)/t20-/m0/s1
• InChIKey: LJZUJAHAHBWLOX-FQEVSTJZSA-N
• XLogP: 1.71
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737526) is 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is NC(=O)c1cnc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)nc1.

What is the InChIKey of 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is LJZUJAHAHBWLOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N8O5/c29-27(37)19-13-30-23(31-14-19)17-41-26-3-1-2-24(33-26)35-9-7-34(8-10-35)16-25-32-21-5-4-18(28(38)39)12-22(21)36(25)15-20-6-11-40-20/h1-5,12-14,20H,6-11,15-17H2,(H2,29,37)(H,38,39)/t20-/m0/s1.

What are the key properties of 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 558.60 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).