6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine

C26H31F3N8O — CID 91078661

About 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine

6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 91078661) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine
• PubChem CID: 91078661
• Molecular Formula: C26H31F3N8O
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.26
• IUPAC Name: 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine
• SMILES: Cc1cc(NCCCN2CCOC(C)C2)nc(/N=N/Cc2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C26H31F3N8O/c1-18-13-24(30-9-4-10-37-11-12-38-19(2)17-37)35-25(33-18)36-32-16-22-7-8-23(15-31-22)34-21-6-3-5-20(14-21)26(27,28)29/h3,5-8,13-15,19,34H,4,9-12,16-17H2,1-2H3,(H,30,33,35)/b36-32+
• InChIKey: MTHVVTVIBVDHQZ-WIKZRCHHSA-N
• XLogP: 5.75
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine?

The IUPAC name of 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine (CID 91078661) is 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine?

The canonical SMILES for 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine is Cc1cc(NCCCN2CCOC(C)C2)nc(/N=N/Cc2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.

What is the InChIKey of 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine?

The InChIKey is MTHVVTVIBVDHQZ-WIKZRCHHSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-18-13-24(30-9-4-10-37-11-12-38-19(2)17-37)35-25(33-18)36-32-16-22-7-8-23(15-31-22)34-21-6-3-5-20(14-21)26(27,28)29/h3,5-8,13-15,19,34H,4,9-12,16-17H2,1-2H3,(H,30,33,35)/b36-32+.

What are the key properties of 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine?

6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 528.58 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[3-(2-methylmorpholin-4-yl)propyl]-2-[[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 91078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).