[(2S)-1-[4-[(2S,4R,5R,6S)-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 6704669

About [(2S)-1-[4-[(2S,4R,5R,6S)-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

[(2S)-1-[4-[(2S,4R,5R,6S)-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 6704669) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is [(2S)-1-[4-[(2S,4R,5R,6S)-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: [(2S)-1-[4-[(2S,4R,5R,6S)-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: 6704669
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: [(2S)-1-[4-[(2S,4R,5R,6S)-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)O[C@@H](C)C(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(c4ncccn4)CC3)O2)cc1
• InChI: InChI=1S/C32H39N5O6/c1-21-28(19-36-15-17-37(18-16-36)32-33-13-4-14-34-32)42-31(43-29(21)25-7-5-24(20-38)6-8-25)26-9-11-27(12-10-26)35-30(40)22(2)41-23(3)39/h4-14,21-22,28-29,31,38H,15-20H2,1-3H3,(H,35,40)/t21-,22-,28+,29?,31+/m0/s1
• InChIKey: JFISLLCPWUNKCV-OESXLQNGSA-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 [(2S)-1-[4-[(2S,4R,5R,6S)-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 [(2S)-1-[4-[(2S,4R,5R,6S)-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 6704669) is [(2S)-1-[4-[(2S,4R,5R,6S)-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 [(2S)-1-[4-[(2S,4R,5R,6S)-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 [(2S)-1-[4-[(2S,4R,5R,6S)-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)O[C@@H](C)C(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(c4ncccn4)CC3)O2)cc1.

What is the InChIKey of [(2S)-1-[4-[(2S,4R,5R,6S)-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 JFISLLCPWUNKCV-OESXLQNGSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-21-28(19-36-15-17-37(18-16-36)32-33-13-4-14-34-32)42-31(43-29(21)25-7-5-24(20-38)6-8-25)26-9-11-27(12-10-26)35-30(40)22(2)41-23(3)39/h4-14,21-22,28-29,31,38H,15-20H2,1-3H3,(H,35,40)/t21-,22-,28+,29?,31+/m0/s1.

What are the key properties of [(2S)-1-[4-[(2S,4R,5R,6S)-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?

[(2S)-1-[4-[(2S,4R,5R,6S)-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 [(2S)-1-[4-[(2S,4R,5R,6S)-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 6704669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).