3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C29H30FN7O2 — CID 58876788

About 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876788) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 58876788
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: CC(C)C1COCCN1c1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F
• InChI: InChI=1S/C29H30FN7O2/c1-19(2)27-18-39-13-12-37(27)28-26(30)17-32-29(35-28)36-33-16-23-10-11-24(15-31-23)34-22-8-6-20(7-9-22)21-4-3-5-25(38)14-21/h3-11,14-17,19,27,34,38H,12-13,18H2,1-2H3,(H,32,35,36)/b33-16+
• InChIKey: IOPVJQKZFXDAFM-MHDJOFBISA-N
• XLogP: 5.43
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.43
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-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58876788) is 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is CC(C)C1COCCN1c1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F.

What is the InChIKey of 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is IOPVJQKZFXDAFM-MHDJOFBISA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-19(2)27-18-39-13-12-37(27)28-26(30)17-32-29(35-28)36-33-16-23-10-11-24(15-31-23)34-22-8-6-20(7-9-22)21-4-3-5-25(38)14-21/h3-11,14-17,19,27,34,38H,12-13,18H2,1-2H3,(H,32,35,36)/b33-16+.

What are the key properties of 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 527.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).