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

C28H28N8O4 — CID 162737654

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

2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737654) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[[4-[6-[(5-cyanopyrimidin-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-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737654
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1cnc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)nc1
• InChI: InChI=1S/C28H28N8O4/c29-13-19-14-30-24(31-15-19)18-40-27-3-1-2-25(33-27)35-9-7-34(8-10-35)17-26-32-22-5-4-20(28(37)38)12-23(22)36(26)16-21-6-11-39-21/h1-5,12,14-15,21H,6-11,16-18H2,(H,37,38)/t21-/m0/s1
• InChIKey: UCDSARCQTDDKJE-NRFANRHFSA-N
• XLogP: 2.48
• TPSA: 142.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-cyanopyrimidin-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-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737654) is 2-[[4-[6-[(5-cyanopyrimidin-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-cyanopyrimidin-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-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1cnc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)nc1.

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

The InChIKey is UCDSARCQTDDKJE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N8O4/c29-13-19-14-30-24(31-15-19)18-40-27-3-1-2-25(33-27)35-9-7-34(8-10-35)17-26-32-22-5-4-20(28(37)38)12-23(22)36(26)16-21-6-11-39-21/h1-5,12,14-15,21H,6-11,16-18H2,(H,37,38)/t21-/m0/s1.

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

2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).