3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

C32H32N6O4 — CID 42613897

About 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 42613897) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 42613897
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc(C#N)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H32N6O4/c1-32(30(39)40,42-27-8-3-2-4-9-27)20-23-10-12-26(13-11-23)41-29-19-28(35-31(34)36-29)38-16-14-37(15-17-38)22-25-7-5-6-24(18-25)21-33/h2-13,18-19H,14-17,20,22H2,1H3,(H,39,40)(H2,34,35,36)
• InChIKey: ITRRPNNRRFGUMV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (CID 42613897) is 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc(C#N)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O.

What is the InChIKey of 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The InChIKey is ITRRPNNRRFGUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-32(30(39)40,42-27-8-3-2-4-9-27)20-23-10-12-26(13-11-23)41-29-19-28(35-31(34)36-29)38-16-14-37(15-17-38)22-25-7-5-6-24(18-25)21-33/h2-13,18-19H,14-17,20,22H2,1H3,(H,39,40)(H2,34,35,36).

What are the key properties of 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 564.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 42613897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).