6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine

C18H15F3N8O — CID 89082242

IUPAC6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine
SMILESNc1cc(Nc2cc(Nc3ccccn3)c3ncc(N)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N8O/c19-18(20,21)30-13-5-4-10(7-11(13)22)26-16-8-12(27-15-3-1-2-6-24-15)17-25-9-14(23)29(17)28-16/h1-9H,22-23H2,(H,24,27)(H,26,28)
InChIKeyKZSSHMKVCGHHSB-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.67
Rot. Bonds5

About 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine

6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine (PubChem CID 89082242) has the molecular formula C18H15F3N8O and a molecular weight of 416.37 g/mol. Its IUPAC name is 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine.

Molecular Properties

Compound Name6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine
PubChem CID89082242
Molecular FormulaC18H15F3N8O
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine
SMILESNc1cc(Nc2cc(Nc3ccccn3)c3ncc(N)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N8O/c19-18(20,21)30-13-5-4-10(7-11(13)22)26-16-8-12(27-15-3-1-2-6-24-15)17-25-9-14(23)29(17)28-16/h1-9H,22-23H2,(H,24,27)(H,26,28)
InChIKeyKZSSHMKVCGHHSB-UHFFFAOYSA-N
XLogP3.67
TPSA128.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine?
The IUPAC name of 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine (CID 89082242) is 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine.
What is the SMILES notation for 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine?
The canonical SMILES for 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine is Nc1cc(Nc2cc(Nc3ccccn3)c3ncc(N)n3n2)ccc1OC(F)(F)F.
What is the InChIKey of 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine?
The InChIKey is KZSSHMKVCGHHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O/c19-18(20,21)30-13-5-4-10(7-11(13)22)26-16-8-12(27-15-3-1-2-6-24-15)17-25-9-14(23)29(17)28-16/h1-9H,22-23H2,(H,24,27)(H,26,28).
What are the key properties of 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine?
6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine has a molecular weight of 416.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-amino-4-(trifluoromethoxy)phenyl]-8-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3,6,8-triamine is sourced from PubChem (CID 89082242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).