3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol

C28H29ClFN7O2 — CID 89362017

About 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol

3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 89362017) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 89362017
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol
• SMILES: CCOCCNc1nc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4cccc(O)c4)c3)c(CC)n2)ncc1F
• InChI: InChI=1S/C28H29ClFN7O2/c1-3-25-26(35-22-13-19(12-20(29)15-22)18-6-5-7-23(38)14-18)9-8-21(34-25)16-33-37-28-32-17-24(30)27(36-28)31-10-11-39-4-2/h5-9,12-17,35,38H,3-4,10-11H2,1-2H3,(H2,31,32,36,37)/b33-16+
• InChIKey: AKKRXOPPSNUFPC-MHDJOFBISA-N
• XLogP: 6.24
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol (CID 89362017) is 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol is CCOCCNc1nc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4cccc(O)c4)c3)c(CC)n2)ncc1F.

What is the InChIKey of 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is AKKRXOPPSNUFPC-MHDJOFBISA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-3-25-26(35-22-13-19(12-20(29)15-22)18-6-5-7-23(38)14-18)9-8-21(34-25)16-33-37-28-32-17-24(30)27(36-28)31-10-11-39-4-2/h5-9,12-17,35,38H,3-4,10-11H2,1-2H3,(H2,31,32,36,37)/b33-16+.

What are the key properties of 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol?

3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 550.04 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[[6-[(E)-[[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-2-ethyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 89362017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).