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

C30H32N6O4 — CID 59493245

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

3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 59493245) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 59493245
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccncc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H32N6O4/c1-30(28(37)38,40-25-5-3-2-4-6-25)20-22-7-9-24(10-8-22)39-27-19-26(33-29(31)34-27)36-17-15-35(16-18-36)21-23-11-13-32-14-12-23/h2-14,19H,15-18,20-21H2,1H3,(H,37,38)(H2,31,33,34)
• InChIKey: DLXUIVWQHLORHX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.03
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-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (CID 59493245) is 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccncc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O.

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

The InChIKey is DLXUIVWQHLORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(28(37)38,40-25-5-3-2-4-6-25)20-22-7-9-24(10-8-22)39-27-19-26(33-29(31)34-27)36-17-15-35(16-18-36)21-23-11-13-32-14-12-23/h2-14,19H,15-18,20-21H2,1H3,(H,37,38)(H2,31,33,34).

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

3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.03, 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-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 59493245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).