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-(methylideneamino)oxyethanone

C28H40N8O3 — CID 129092759

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-(methylideneamino)oxyethanone

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-(methylideneamino)oxyethanone (PubChem CID 129092759) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 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-(methylideneamino)oxyethanone.

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-(methylideneamino)oxyethanone
• PubChem CID: 129092759
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• 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-(methylideneamino)oxyethanone
• SMILES: C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1
• InChI: InChI=1S/C28H40N8O3/c1-4-5-6-23(18-37)31-27-26-24(32-28(29)33-27)9-10-36(26)17-22-15-21(8-7-20(22)2)16-34-11-13-35(14-12-34)25(38)19-39-30-3/h7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t23-/m0/s1
• InChIKey: IIMBHUZTGHXALR-QHCPKHFHSA-N
• XLogP: 2.61
• TPSA: 134.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(methylideneamino)oxyethanone?

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-(methylideneamino)oxyethanone (CID 129092759) 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-(methylideneamino)oxyethanone.

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-(methylideneamino)oxyethanone?

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-(methylideneamino)oxyethanone is C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.

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-(methylideneamino)oxyethanone?

The InChIKey is IIMBHUZTGHXALR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-4-5-6-23(18-37)31-27-26-24(32-28(29)33-27)9-10-36(26)17-22-15-21(8-7-20(22)2)16-34-11-13-35(14-12-34)25(38)19-39-30-3/h7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t23-/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-(methylideneamino)oxyethanone?

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-(methylideneamino)oxyethanone has a molecular weight of 536.68 g/mol, XLogP of 2.61, 13 rotatable bonds, 3 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-(methylideneamino)oxyethanone is sourced from PubChem (CID 129092759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).