6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine

C23H19N7S — CID 88939875

IUPAC6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESCc1cccc(/C=N/Nc2cc(N)c3nc(-c4ccc(-c5ccccn5)s4)cn3n2)c1
InChIInChI=1S/C23H19N7S/c1-15-5-4-6-16(11-15)13-26-28-22-12-17(24)23-27-19(14-30(23)29-22)21-9-8-20(31-21)18-7-2-3-10-25-18/h2-14H,24H2,1H3,(H,28,29)/b26-13+
InChIKeyZDOCNOBXWSMQQQ-LGJNPRDNSA-N
MW425.52 g/mol
LogP4.86
Rot. Bonds5

About 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine

6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine (PubChem CID 88939875) has the molecular formula C23H19N7S and a molecular weight of 425.52 g/mol. Its IUPAC name is 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine.

Molecular Properties

Compound Name6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine
PubChem CID88939875
Molecular FormulaC23H19N7S
Molecular Weight425.52 g/mol
Exact Mass425.14
IUPAC Name6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESCc1cccc(/C=N/Nc2cc(N)c3nc(-c4ccc(-c5ccccn5)s4)cn3n2)c1
InChIInChI=1S/C23H19N7S/c1-15-5-4-6-16(11-15)13-26-28-22-12-17(24)23-27-19(14-30(23)29-22)21-9-8-20(31-21)18-7-2-3-10-25-18/h2-14H,24H2,1H3,(H,28,29)/b26-13+
InChIKeyZDOCNOBXWSMQQQ-LGJNPRDNSA-N
XLogP4.86
TPSA93.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine?
The IUPAC name of 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine (CID 88939875) is 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine.
What is the SMILES notation for 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine?
The canonical SMILES for 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine is Cc1cccc(/C=N/Nc2cc(N)c3nc(-c4ccc(-c5ccccn5)s4)cn3n2)c1.
What is the InChIKey of 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine?
The InChIKey is ZDOCNOBXWSMQQQ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19N7S/c1-15-5-4-6-16(11-15)13-26-28-22-12-17(24)23-27-19(14-30(23)29-22)21-9-8-20(31-21)18-7-2-3-10-25-18/h2-14H,24H2,1H3,(H,28,29)/b26-13+.
What are the key properties of 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine?
6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine has a molecular weight of 425.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine is sourced from PubChem (CID 88939875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).