3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine

C29H27FN8O — CID 143431126

About 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine

3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine (PubChem CID 143431126) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine
• PubChem CID: 143431126
• Molecular Formula: C29H27FN8O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine
• SMILES: CNc1ccccn1.Cc1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F
• InChI: InChI=1S/C23H19FN6O.C6H8N2/c1-15-22(24)14-26-23(28-15)30-27-13-19-9-10-20(12-25-19)29-18-7-5-16(6-8-18)17-3-2-4-21(31)11-17;1-7-6-4-2-3-5-8-6/h2-14,29,31H,1H3,(H,26,28,30);2-5H,1H3,(H,7,8)/b27-13+
• InChIKey: KZBNCBQZONUKNN-LPUIDCEHSA-N
• XLogP: 6.00
• TPSA: 120.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
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-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine?

The IUPAC name of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine (CID 143431126) is 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine.

What is the SMILES notation for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine?

The canonical SMILES for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine is CNc1ccccn1.Cc1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F.

What is the InChIKey of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine?

The InChIKey is KZBNCBQZONUKNN-LPUIDCEHSA-N. The full InChI is InChI=1S/C23H19FN6O.C6H8N2/c1-15-22(24)14-26-23(28-15)30-27-13-19-9-10-20(12-25-19)29-18-7-5-16(6-8-18)17-3-2-4-21(31)11-17;1-7-6-4-2-3-5-8-6/h2-14,29,31H,1H3,(H,26,28,30);2-5H,1H3,(H,7,8)/b27-13+;.

What are the key properties of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine?

3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine has a molecular weight of 522.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-methylpyridin-2-amine is sourced from PubChem (CID 143431126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).