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

C31H44N6O5 — CID 10196730

About [1-[[2-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10196730) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is [1-[[2-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10196730
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: [1-[[2-(4-methylpiperazin-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(C)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H44N6O5/c1-4-5-12-25(27(38)28(39)33-23(2)24-10-7-6-8-11-24)34-30(40)42-22-31(14-9-15-31)21-41-26-13-16-32-29(35-26)37-19-17-36(3)18-20-37/h6-8,10-11,13,16,23,25H,4-5,9,12,14-15,17-22H2,1-3H3,(H,33,39)(H,34,40)/t23-,25+/m1/s1
• InChIKey: CDDGYMDTJDHYOE-NOZRDPDXSA-N
• XLogP: 3.51
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.51
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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10196730) is [1-[[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(C)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [1-[[2-(4-methylpiperazin-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 CDDGYMDTJDHYOE-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-4-5-12-25(27(38)28(39)33-23(2)24-10-7-6-8-11-24)34-30(40)42-22-31(14-9-15-31)21-41-26-13-16-32-29(35-26)37-19-17-36(3)18-20-37/h6-8,10-11,13,16,23,25H,4-5,9,12,14-15,17-22H2,1-3H3,(H,33,39)(H,34,40)/t23-,25+/m1/s1.

What are the key properties of [1-[[2-(4-methylpiperazin-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-methylpiperazin-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 580.73 g/mol, XLogP of 3.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(4-methylpiperazin-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 10196730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).