1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone

C27H40N8O3 — CID 129092834

About 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone

1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone (PubChem CID 129092834) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone
• PubChem CID: 129092834
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone
• SMILES: CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CON)CC4)ccc3C)c12
• InChI: InChI=1S/C27H40N8O3/c1-3-4-5-22(17-36)30-26-25-23(31-27(28)32-26)8-9-35(25)16-21-14-20(7-6-19(21)2)15-33-10-12-34(13-11-33)24(37)18-38-29/h6-9,14,22,36H,3-5,10-13,15-18,29H2,1-2H3,(H3,28,30,31,32)/t22-/m0/s1
• InChIKey: MZLZXOFSFMYIJN-QFIPXVFZSA-N
• XLogP: 1.87
• TPSA: 147.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone?

The IUPAC name of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone (CID 129092834) is 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone.

What is the SMILES notation for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone?

The canonical SMILES for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CON)CC4)ccc3C)c12.

What is the InChIKey of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone?

The InChIKey is MZLZXOFSFMYIJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-3-4-5-22(17-36)30-26-25-23(31-27(28)32-26)8-9-35(25)16-21-14-20(7-6-19(21)2)15-33-10-12-34(13-11-33)24(37)18-38-29/h6-9,14,22,36H,3-5,10-13,15-18,29H2,1-2H3,(H3,28,30,31,32)/t22-/m0/s1.

What are the key properties of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone?

1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone has a molecular weight of 524.67 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-aminooxyethanone is sourced from PubChem (CID 129092834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).