5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C22H20F4N6O — CID 143147653

About 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 143147653) has the molecular formula C22H20F4N6O and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 143147653
• Molecular Formula: C22H20F4N6O
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.16
• IUPAC Name: 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: CC1COCCN1c1nc(N/N=C\c2cccc(-c3cccc(C(F)(F)F)c3)n2)ncc1F
• InChI: InChI=1S/C22H20F4N6O/c1-14-13-33-9-8-32(14)20-18(23)12-27-21(30-20)31-28-11-17-6-3-7-19(29-17)15-4-2-5-16(10-15)22(24,25)26/h2-7,10-12,14H,8-9,13H2,1H3,(H,27,30,31)/b28-11-
• InChIKey: XTHHMHZQQAZJDM-FXMZOFOKSA-N
• XLogP: 4.37
• TPSA: 75.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 143147653) is 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CC1COCCN1c1nc(N/N=C\c2cccc(-c3cccc(C(F)(F)F)c3)n2)ncc1F.

What is the InChIKey of 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is XTHHMHZQQAZJDM-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H20F4N6O/c1-14-13-33-9-8-32(14)20-18(23)12-27-21(30-20)31-28-11-17-6-3-7-19(29-17)15-4-2-5-16(10-15)22(24,25)26/h2-7,10-12,14H,8-9,13H2,1H3,(H,27,30,31)/b28-11-.

What are the key properties of 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 460.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 143147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).