6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine

C26H29F4N9O — CID 91181473

About 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine

6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 91181473) has the molecular formula C26H29F4N9O and a molecular weight of 559.57 g/mol. Its IUPAC name is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 91181473
• Molecular Formula: C26H29F4N9O
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.24
• IUPAC Name: 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: CN1CCNC(c2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C26H29F4N9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39/h2-5,12-13,15,23,31,35H,6-11,14,16H2,1H3/b37-34+
• InChIKey: YPUFUMXENSNEHC-NFSLGCCLSA-N
• XLogP: 4.47
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 91181473) is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine.

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

The canonical SMILES for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine is CN1CCNC(c2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)cc2C(F)(F)F)C1.

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

The InChIKey is YPUFUMXENSNEHC-NFSLGCCLSA-N. The full InChI is InChI=1S/C26H29F4N9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39/h2-5,12-13,15,23,31,35H,6-11,14,16H2,1H3/b37-34+.

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

6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 559.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 91181473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).