6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine

C16H18F3N7O — CID 89082256

IUPAC6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine
SMILESCOCCNc1cc(Nc2cc(N)cc(C(F)(F)F)c2)nn2c(N)cnc12
InChIInChI=1S/C16H18F3N7O/c1-27-3-2-22-12-7-14(25-26-13(21)8-23-15(12)26)24-11-5-9(16(17,18)19)4-10(20)6-11/h4-8,22H,2-3,20-21H2,1H3,(H,24,25)
InChIKeyLQSMAZXWGOKZMN-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.71
Rot. Bonds6

About 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine

6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine (PubChem CID 89082256) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine.

Molecular Properties

Compound Name6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine
PubChem CID89082256
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine
SMILESCOCCNc1cc(Nc2cc(N)cc(C(F)(F)F)c2)nn2c(N)cnc12
InChIInChI=1S/C16H18F3N7O/c1-27-3-2-22-12-7-14(25-26-13(21)8-23-15(12)26)24-11-5-9(16(17,18)19)4-10(20)6-11/h4-8,22H,2-3,20-21H2,1H3,(H,24,25)
InChIKeyLQSMAZXWGOKZMN-UHFFFAOYSA-N
XLogP2.71
TPSA115.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine?
The IUPAC name of 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine (CID 89082256) is 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine.
What is the SMILES notation for 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine?
The canonical SMILES for 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine is COCCNc1cc(Nc2cc(N)cc(C(F)(F)F)c2)nn2c(N)cnc12.
What is the InChIKey of 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine?
The InChIKey is LQSMAZXWGOKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O/c1-27-3-2-22-12-7-14(25-26-13(21)8-23-15(12)26)24-11-5-9(16(17,18)19)4-10(20)6-11/h4-8,22H,2-3,20-21H2,1H3,(H,24,25).
What are the key properties of 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine?
6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine has a molecular weight of 381.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-amino-5-(trifluoromethyl)phenyl]-8-N-(2-methoxyethyl)imidazo[1,2-b]pyridazine-3,6,8-triamine is sourced from PubChem (CID 89082256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).