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

C32H39N5O6 — CID 4217002

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

[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 4217002) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4217002
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCN(c4ncccn4)CC3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H39N5O6/c1-21-28(19-36-14-16-37(17-15-36)32-33-12-5-13-34-32)42-31(43-29(21)25-10-8-24(20-38)9-11-25)26-6-4-7-27(18-26)35-30(40)22(2)41-23(3)39/h4-13,18,21-22,28-29,31,38H,14-17,19-20H2,1-3H3,(H,35,40)
• InChIKey: AQUQIHZDVCCQGW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 4217002) is [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCN(c4ncccn4)CC3)C(C)C(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is AQUQIHZDVCCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-21-28(19-36-14-16-37(17-15-36)32-33-12-5-13-34-32)42-31(43-29(21)25-10-8-24(20-38)9-11-25)26-6-4-7-27(18-26)35-30(40)22(2)41-23(3)39/h4-13,18,21-22,28-29,31,38H,14-17,19-20H2,1-3H3,(H,35,40).

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

[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 589.69 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4217002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).