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

C32H35N5O4 — CID 25261937

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

3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 25261937) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 25261937
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1
• InChI: InChI=1S/C32H35N5O4/c1-23-7-6-8-25(19-23)22-36-15-17-37(18-16-36)28-20-29(35-31(33)34-28)40-26-13-11-24(12-14-26)21-32(2,30(38)39)41-27-9-4-3-5-10-27/h3-14,19-20H,15-18,21-22H2,1-2H3,(H,38,39)(H2,33,34,35)
• InChIKey: MSAVXZXUNVFVGT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (CID 25261937) is 3-[4-[2-amino-6-[4-[(3-methylphenyl)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-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1.

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

The InChIKey is MSAVXZXUNVFVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-23-7-6-8-25(19-23)22-36-15-17-37(18-16-36)28-20-29(35-31(33)34-28)40-26-13-11-24(12-14-26)21-32(2,30(38)39)41-27-9-4-3-5-10-27/h3-14,19-20H,15-18,21-22H2,1-2H3,(H,38,39)(H2,33,34,35).

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

3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 553.66 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 25261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).