[1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C36H46N6O5 — CID 10129345

About [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10129345) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10129345
• Molecular Formula: C36H46N6O5
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.35
• IUPAC Name: [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C36H46N6O5/c1-3-4-16-30(32(43)33(44)38-27(2)28-12-7-5-8-13-28)39-35(45)47-26-36(18-11-19-36)25-46-31-17-20-37-34(40-31)42-23-21-41(22-24-42)29-14-9-6-10-15-29/h5-10,12-15,17,20,27,30H,3-4,11,16,18-19,21-26H2,1-2H3,(H,38,44)(H,39,45)/t27-,30+/m1/s1
• InChIKey: RULLDNRLZCEIRU-OFSOJUDTSA-N
• XLogP: 5.08
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10129345) is [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is RULLDNRLZCEIRU-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H46N6O5/c1-3-4-16-30(32(43)33(44)38-27(2)28-12-7-5-8-13-28)39-35(45)47-26-36(18-11-19-36)25-46-31-17-20-37-34(40-31)42-23-21-41(22-24-42)29-14-9-6-10-15-29/h5-10,12-15,17,20,27,30H,3-4,11,16,18-19,21-26H2,1-2H3,(H,38,44)(H,39,45)/t27-,30+/m1/s1.

What are the key properties of [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 642.80 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).