2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

C24H25F4N7O — CID 90795444

About 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 90795444) has the molecular formula C24H25F4N7O and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 90795444
• Molecular Formula: C24H25F4N7O
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: CCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25F4N7O/c1-3-20-21(31-17-6-4-5-16(11-17)24(26,27)28)8-7-18(32-20)12-30-34-23-29-13-19(25)22(33-23)35-9-10-36-14-15(35)2/h4-8,11,13,15,31H,3,9-10,12,14H2,1-2H3/b34-30+
• InChIKey: UNIKSCNTJCLYJC-VBMGMRCRSA-N
• XLogP: 5.84
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 90795444) is 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

What is the SMILES notation for 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The canonical SMILES for 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is CCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The InChIKey is UNIKSCNTJCLYJC-VBMGMRCRSA-N. The full InChI is InChI=1S/C24H25F4N7O/c1-3-20-21(31-17-6-4-5-16(11-17)24(26,27)28)8-7-18(32-20)12-30-34-23-29-13-19(25)22(33-23)35-9-10-36-14-15(35)2/h4-8,11,13,15,31H,3,9-10,12,14H2,1-2H3/b34-30+.

What are the key properties of 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 503.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[[[5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 90795444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).