(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C₂₁H₂₅N₇O₃ — CID 155550660

About (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 155550660) has the molecular formula C₂₁H₂₅N₇O₃ and a molecular weight of 423.48 g/mol. Its IUPAC name is (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 155550660
• Molecular Formula: C₂₁H₂₅N₇O₃
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.20
• IUPAC Name: (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C21H25N7O3/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-8-10-31-11-9-28)22-13-16-5-3-4-15(12-16)6-7-17(29)26-30/h3-7,12,14,30H,2,8-11,13H2,1H3,(H,26,29)(H,22,24,25)/b7-6+
• InChIKey: RSHKUDAKRMLDCT-VOTSOKGWSA-N
• XLogP: 1.81
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 155550660) is (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21.

What is the InChIKey of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is RSHKUDAKRMLDCT-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-8-10-31-11-9-28)22-13-16-5-3-4-15(12-16)6-7-17(29)26-30/h3-7,12,14,30H,2,8-11,13H2,1H3,(H,26,29)(H,22,24,25)/b7-6+.

What are the key properties of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 155550660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155550660 — identifiers, structure, computed properties (public domain)

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