5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C26H36F3N9O5 — CID 159790715

About 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 159790715) has the molecular formula C26H36F3N9O5 and a molecular weight of 611.63 g/mol. Its IUPAC name is 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 159790715
• Molecular Formula: C26H36F3N9O5
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.28
• IUPAC Name: 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
• SMILES: [N-]=[N+]=NCCOCCOCCCCOc1c(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)nc1N1CCOCC1
• InChI: InChI=1S/C26H36F3N9O5/c27-26(28,29)20-17-21(30)32-18-19(20)22-23(43-9-2-1-8-39-15-16-40-10-3-33-36-31)24(37-4-11-41-12-5-37)35-25(34-22)38-6-13-42-14-7-38/h17-18H,1-16H2,(H2,30,32)
• InChIKey: IFMDTORDMLFMPD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 166.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 159790715) is 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is [N-]=[N+]=NCCOCCOCCCCOc1c(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)nc1N1CCOCC1.

What is the InChIKey of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is IFMDTORDMLFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N9O5/c27-26(28,29)20-17-21(30)32-18-19(20)22-23(43-9-2-1-8-39-15-16-40-10-3-33-36-31)24(37-4-11-41-12-5-37)35-25(34-22)38-6-13-42-14-7-38/h17-18H,1-16H2,(H2,30,32).

What are the key properties of 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 611.63 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[2-(2-azidoethoxy)ethoxy]butoxy]-2,6-dimorpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 159790715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).