3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

C36H41N5O4 — CID 42613014

About 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 42613014) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 42613014
• Molecular Formula: C36H41N5O4
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.32
• IUPAC Name: 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N3CCCCC3)n2)cc1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C36H41N5O4/c1-36(34(42)43,45-31-13-7-3-8-14-31)26-28-15-17-30(18-16-28)44-33-25-32(37-35(38-33)41-19-9-4-10-20-41)40-23-21-39(22-24-40)27-29-11-5-2-6-12-29/h2-3,5-8,11-18,25H,4,9-10,19-24,26-27H2,1H3,(H,42,43)
• InChIKey: QHMHZLKPJGELRK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (CID 42613014) is 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

What is the SMILES notation for 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N3CCCCC3)n2)cc1)(Oc1ccccc1)C(=O)O.

What is the InChIKey of 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The InChIKey is QHMHZLKPJGELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-36(34(42)43,45-31-13-7-3-8-14-31)26-28-15-17-30(18-16-28)44-33-25-32(37-35(38-33)41-19-9-4-10-20-41)40-23-21-39(22-24-40)27-29-11-5-2-6-12-29/h2-3,5-8,11-18,25H,4,9-10,19-24,26-27H2,1H3,(H,42,43).

What are the key properties of 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 607.76 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 42613014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).