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

C27H30N8O4 — CID 118366995

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

(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 118366995) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118366995
• Molecular Formula: C27H30N8O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
• InChI: InChI=1S/C27H30N8O4/c1-38-23-9-7-21(17-29-23)25-31-26(34-12-14-39-15-13-34)24-27(32-25)35(18-30-24)11-10-28-16-20-4-2-19(3-5-20)6-8-22(36)33-37/h2-9,17-18,28,37H,10-16H2,1H3,(H,33,36)/b8-6+
• InChIKey: JJHZCUMSOMYADJ-SOFGYWHQSA-N
• XLogP: 2.04
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide (CID 118366995) is (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide is COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1.

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

The InChIKey is JJHZCUMSOMYADJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-38-23-9-7-21(17-29-23)25-31-26(34-12-14-39-15-13-34)24-27(32-25)35(18-30-24)11-10-28-16-20-4-2-19(3-5-20)6-8-22(36)33-37/h2-9,17-18,28,37H,10-16H2,1H3,(H,33,36)/b8-6+.

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

(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 530.59 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118366995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).