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

C30H32FN7O2 — CID 58877066

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

3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877066) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 58877066
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: CCc1nc(/C=N/Nc2ncc(F)c(N3CCOC(CC)C3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
• InChI: InChI=1S/C30H32FN7O2/c1-3-25-19-38(14-15-40-25)29-26(31)18-32-30(36-29)37-33-17-23-12-13-28(27(4-2)35-23)34-22-10-8-20(9-11-22)21-6-5-7-24(39)16-21/h5-13,16-18,25,34,39H,3-4,14-15,19H2,1-2H3,(H,32,36,37)/b33-17+
• InChIKey: GDTAEGUGWFRIGB-ATZGPIRCSA-N
• XLogP: 5.75
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58877066) is 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

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

The canonical SMILES for 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOC(CC)C3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1.

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

The InChIKey is GDTAEGUGWFRIGB-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-3-25-19-38(14-15-40-25)29-26(31)18-32-30(36-29)37-33-17-23-12-13-28(27(4-2)35-23)34-22-10-8-20(9-11-22)21-6-5-7-24(39)16-21/h5-13,16-18,25,34,39H,3-4,14-15,19H2,1-2H3,(H,32,36,37)/b33-17+.

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

3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 541.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-ethyl-6-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).