N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine

C24H26F4N8O — CID 143471324

About N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine

N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine (PubChem CID 143471324) has the molecular formula C24H26F4N8O and a molecular weight of 518.52 g/mol. Its IUPAC name is N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine
• PubChem CID: 143471324
• Molecular Formula: C24H26F4N8O
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine
• SMILES: CCc1nc(/C=N/N(N)c2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H26F4N8O/c1-3-20-21(32-17-6-4-5-16(11-17)24(26,27)28)8-7-18(33-20)12-31-36(29)23-30-13-19(25)22(34-23)35-9-10-37-14-15(35)2/h4-8,11-13,15,32H,3,9-10,14,29H2,1-2H3/b31-12+
• InChIKey: UKRWLFJYRWHDHN-KLPHOBTLSA-N
• XLogP: 4.27
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.27
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 N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine?

The IUPAC name of N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine (CID 143471324) is N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine is CCc1nc(/C=N/N(N)c2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is UKRWLFJYRWHDHN-KLPHOBTLSA-N. The full InChI is InChI=1S/C24H26F4N8O/c1-3-20-21(32-17-6-4-5-16(11-17)24(26,27)28)8-7-18(33-20)12-31-36(29)23-30-13-19(25)22(34-23)35-9-10-37-14-15(35)2/h4-8,11-13,15,32H,3,9-10,14,29H2,1-2H3/b31-12+.

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

N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine has a molecular weight of 518.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 143471324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).