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

C25H21F4N9O — CID 58877278

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877278) has the molecular formula C25H21F4N9O and a molecular weight of 539.50 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58877278
• Molecular Formula: C25H21F4N9O
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.18
• IUPAC Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3cc(-c4cnccn4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C25H21F4N9O/c26-21-14-33-24(36-23(21)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-20-10-16(22-15-30-3-4-31-22)9-17(11-20)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/b34-13+
• InChIKey: HHOMFSPXDRNKHR-RPUDKEGQSA-N
• XLogP: 4.51
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877278) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(-c4cnccn4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

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

The InChIKey is HHOMFSPXDRNKHR-RPUDKEGQSA-N. The full InChI is InChI=1S/C25H21F4N9O/c26-21-14-33-24(36-23(21)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-20-10-16(22-15-30-3-4-31-22)9-17(11-20)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/b34-13+.

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 539.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).