3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C52H50FN15O2 — CID 146244799

About 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 146244799) has the molecular formula C52H50FN15O2 and a molecular weight of 936.07 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 146244799
• Molecular Formula: C52H50FN15O2
• Molecular Weight: 936.07 g/mol
• Exact Mass: 935.43
• IUPAC Name: 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: Cc1cc2c(C)nc(N/N=C/c3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)nc2cc1-c1nc(N/N=C/c2ccc(Nc3cccc(N4CCC(C)N4)c3)cn2)nc(N2CCOCC2)c1F
• InChI: InChI=1S/C52H50FN15O2/c1-32-24-46-34(3)58-51(64-56-30-39-14-16-41(28-54-39)59-37-12-10-35(11-13-37)36-6-4-9-44(69)25-36)61-47(46)27-45(32)49-48(53)50(67-20-22-70-23-21-67)63-52(62-49)65-57-31-40-15-17-42(29-55-40)60-38-7-5-8-43(26-38)68-19-18-33(2)66-68/h4-17,24-31,33,59-60,66,69H,18-23H2,1-3H3,(H,58,61,64)(H,62,63,65)/b56-30+,57-31+
• InChIKey: UYSKLNSRBDIGFP-FMSQXTKESA-N
• XLogP: 9.32
• TPSA: 198.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.07
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 146244799) is 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Cc1cc2c(C)nc(N/N=C/c3ccc(Nc4ccc(-c5cccc(O)c5)cc4)cn3)nc2cc1-c1nc(N/N=C/c2ccc(Nc3cccc(N4CCC(C)N4)c3)cn2)nc(N2CCOCC2)c1F.

What is the InChIKey of 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is UYSKLNSRBDIGFP-FMSQXTKESA-N. The full InChI is InChI=1S/C52H50FN15O2/c1-32-24-46-34(3)58-51(64-56-30-39-14-16-41(28-54-39)59-37-12-10-35(11-13-37)36-6-4-9-44(69)25-36)61-47(46)27-45(32)49-48(53)50(67-20-22-70-23-21-67)63-52(62-49)65-57-31-40-15-17-42(29-55-40)60-38-7-5-8-43(26-38)68-19-18-33(2)66-68/h4-17,24-31,33,59-60,66,69H,18-23H2,1-3H3,(H,58,61,64)(H,62,63,65)/b56-30+,57-31+.

What are the key properties of 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 936.07 g/mol, XLogP of 9.32, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[[7-[5-fluoro-2-[(2E)-2-[[5-[3-(3-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]-4,6-dimethylquinazolin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 146244799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).