4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

C37H41N5O6 — CID 3586618

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

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 3586618) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 3586618
• Molecular Formula: C37H41N5O6
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• IUPAC Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ncccn5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C37H41N5O6/c43-25-26-5-7-29(8-6-26)33-22-32(24-41-17-19-42(20-18-41)37-38-15-2-16-39-37)47-36(48-33)30-11-9-28(10-12-30)31-4-1-3-27(21-31)23-40-34(44)13-14-35(45)46/h1-12,15-16,21,32-33,36,43H,13-14,17-20,22-25H2,(H,40,44)(H,45,46)
• InChIKey: OMTPZIQCZOIKOQ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 3586618) is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ncccn5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is OMTPZIQCZOIKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O6/c43-25-26-5-7-29(8-6-26)33-22-32(24-41-17-19-42(20-18-41)37-38-15-2-16-39-37)47-36(48-33)30-11-9-28(10-12-30)31-4-1-3-27(21-31)23-40-34(44)13-14-35(45)46/h1-12,15-16,21,32-33,36,43H,13-14,17-20,22-25H2,(H,40,44)(H,45,46).

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

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 651.76 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3586618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).