6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

C26H21ClF6N8O — CID 89193216

About 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89193216) has the molecular formula C26H21ClF6N8O and a molecular weight of 610.95 g/mol. Its IUPAC name is 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 89193216
• Molecular Formula: C26H21ClF6N8O
• Molecular Weight: 610.95 g/mol
• Exact Mass: 610.14
• IUPAC Name: 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CC(F)(F)c1ccc(/C=N/Nc2nc(NCc3ccc(Cl)nc3)nc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)cc1
• InChI: InChI=1S/C26H21ClF6N8O/c1-25(30,31)17-8-5-15(6-9-17)14-36-41-24-39-22(35-13-16-7-10-20(27)34-12-16)38-23(40-24)37-18-3-2-4-19(11-18)42-26(32,33)21(28)29/h2-12,14,21H,13H2,1H3,(H3,35,37,38,39,40,41)/b36-14+
• InChIKey: LJTYUPANZDQZME-QQMJPZKZSA-N
• XLogP: 7.07
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.95
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 89193216) is 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is CC(F)(F)c1ccc(/C=N/Nc2nc(NCc3ccc(Cl)nc3)nc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)cc1.

What is the InChIKey of 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LJTYUPANZDQZME-QQMJPZKZSA-N. The full InChI is InChI=1S/C26H21ClF6N8O/c1-25(30,31)17-8-5-15(6-9-17)14-36-41-24-39-22(35-13-16-7-10-20(27)34-12-16)38-23(40-24)37-18-3-2-4-19(11-18)42-26(32,33)21(28)29/h2-12,14,21H,13H2,1H3,(H3,35,37,38,39,40,41)/b36-14+.

What are the key properties of 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?

6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 610.95 g/mol, XLogP of 7.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[(E)-[4-(1,1-difluoroethyl)phenyl]methylideneamino]-4-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89193216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).