Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C₁₇H₂₀BN₅O₄ — CID 165130533

About Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 165130533) has the molecular formula C₁₇H₂₀BN₅O₄ and a molecular weight of 369.19 g/mol. Its IUPAC name is acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 165130533
• Molecular Formula: C₁₇H₂₀BN₅O₄
• Molecular Weight: 369.19 g/mol
• Exact Mass: 369.16
• IUPAC Name: acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC=O.CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12
• InChI: InChI=1S/C15H16BN5O3.C2H4O/c1-17-15(22)11-7-18-13-12(11)20-8-21-14(13)19-6-9-2-4-10(5-3-9)16(23)24;1-2-3/h2-5,7-8,18,23-24H,6H2,1H3,(H,17,22)(H,19,20,21);2H,1H3
• InChIKey: NEBKBMNXZDCREE-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.19
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 165130533) is acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CC=O.CNC(=O)c1c[nH]c2c(NCc3ccc(B(O)O)cc3)ncnc12.

What is the InChIKey of Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is NEBKBMNXZDCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN5O3.C2H4O/c1-17-15(22)11-7-18-13-12(11)20-8-21-14(13)19-6-9-2-4-10(5-3-9)16(23)24;1-2-3/h2-5,7-8,18,23-24H,6H2,1H3,(H,17,22)(H,19,20,21);2H,1H3.

What are the key properties of Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 369.19 g/mol, XLogP of -0.19, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165130533 — identifiers, structure, computed properties (public domain)

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