5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C26H28F4N8O — CID 172932503

About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172932503) has the molecular formula C26H28F4N8O and a molecular weight of 544.56 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 172932503
• Molecular Formula: C26H28F4N8O
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCNCC4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C26H28F4N8O/c27-23-16-33-25(36-24(23)38-9-11-39-12-10-38)37-34-15-19-1-2-20(14-32-19)35-18-3-4-21(17-5-7-31-8-6-17)22(13-18)26(28,29)30/h1-4,13-17,31,35H,5-12H2,(H,33,36,37)/b34-15+
• InChIKey: MPVQIVTYXSUGLD-PUHLOBNQSA-N
• XLogP: 4.52
• TPSA: 99.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.52
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 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172932503) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCNCC4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is MPVQIVTYXSUGLD-PUHLOBNQSA-N. The full InChI is InChI=1S/C26H28F4N8O/c27-23-16-33-25(36-24(23)38-9-11-39-12-10-38)37-34-15-19-1-2-20(14-32-19)35-18-3-4-21(17-5-7-31-8-6-17)22(13-18)26(28,29)30/h1-4,13-17,31,35H,5-12H2,(H,33,36,37)/b34-15+.

What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 544.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172932503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).