(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide

C₂₂H₂₇N₇O₃ — CID 155538438

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

(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 155538438) has the molecular formula C₂₂H₂₇N₇O₃ and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 155538438
• Molecular Formula: C₂₂H₂₇N₇O₃
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
• SMILES: CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+
• InChIKey: HXJFYDSKJKWFNO-VOTSOKGWSA-N
• XLogP: 2.37
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.37
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)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (CID 155538438) is (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21.

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

The InChIKey is HXJFYDSKJKWFNO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+.

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

(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155538438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155538438 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.