5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C28H32F4N8O — CID 121369591

About 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 121369591) has the molecular formula C28H32F4N8O and a molecular weight of 572.61 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 121369591
• Molecular Formula: C28H32F4N8O
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.26
• IUPAC Name: 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: CN1CCN(Cc2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H32F4N8O/c1-38-8-10-39(11-9-38)19-21-4-7-23(16-24(21)28(30,31)32)35-22-5-2-20(3-6-22)17-34-37-27-33-18-25(29)26(36-27)40-12-14-41-15-13-40/h2-7,16-18,35H,8-15,19H2,1H3,(H,33,36,37)/b34-17+
• InChIKey: GQKHRIRGKMMQGW-KVAAJVFYSA-N
• XLogP: 4.41
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 121369591) is 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is CN1CCN(Cc2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is GQKHRIRGKMMQGW-KVAAJVFYSA-N. The full InChI is InChI=1S/C28H32F4N8O/c1-38-8-10-39(11-9-38)19-21-4-7-23(16-24(21)28(30,31)32)35-22-5-2-20(3-6-22)17-34-37-27-33-18-25(29)26(36-27)40-12-14-41-15-13-40/h2-7,16-18,35H,8-15,19H2,1H3,(H,33,36,37)/b34-17+.

What are the key properties of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?

5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 572.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 121369591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).