(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium

C25H22F4N9O+ — CID 143470944

About (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium

(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium (PubChem CID 143470944) has the molecular formula C25H22F4N9O+ and a molecular weight of 540.51 g/mol. Its IUPAC name is (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium.

Molecular Properties

• Compound Name: (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium
• PubChem CID: 143470944
• Molecular Formula: C25H22F4N9O+
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.19
• IUPAC Name: (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium
• SMILES: Fc1cnc([NH2+]/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C25H21F4N9O/c26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/p+1/b34-13+
• InChIKey: QBWZNHYZTMMBHW-RPUDKEGQSA-O
• XLogP: 3.30
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium?

The IUPAC name of (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium (CID 143470944) is (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium.

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

The canonical SMILES for (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium is Fc1cnc([NH2+]/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

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

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

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

(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium has a molecular weight of 540.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]azanium is sourced from PubChem (CID 143470944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).