5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C32H39N5O6 — CID 4611535

About 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 4611535) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 4611535
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C32H39N5O6/c1-22-27(20-36-16-18-37(19-17-36)32-33-14-3-15-34-32)42-31(43-30(22)24-8-6-23(21-38)7-9-24)25-10-12-26(13-11-25)35-28(39)4-2-5-29(40)41/h3,6-15,22,27,30-31,38H,2,4-5,16-21H2,1H3,(H,35,39)(H,40,41)
• InChIKey: YXGHXELPWCXBCF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 4611535) is 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is CC1C(CN2CCN(c3ncccn3)CC2)OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is YXGHXELPWCXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-22-27(20-36-16-18-37(19-17-36)32-33-14-3-15-34-32)42-31(43-30(22)24-8-6-23(21-38)7-9-24)25-10-12-26(13-11-25)35-28(39)4-2-5-29(40)41/h3,6-15,22,27,30-31,38H,2,4-5,16-21H2,1H3,(H,35,39)(H,40,41).

What are the key properties of 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 589.69 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 4611535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).