3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

C20H17N5O2 — CID 126470424

IUPAC3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1cccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C20H17N5O2/c21-15-3-1-2-14(9-15)16-11-23-20-7-6-19(24-25(16)20)22-10-13-4-5-17-18(8-13)27-12-26-17/h1-9,11H,10,12,21H2,(H,22,24)
InChIKeyCVMXZVQNUUZDHS-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.32
Rot. Bonds4

About 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 126470424) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID126470424
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1cccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C20H17N5O2/c21-15-3-1-2-14(9-15)16-11-23-20-7-6-19(24-25(16)20)22-10-13-4-5-17-18(8-13)27-12-26-17/h1-9,11H,10,12,21H2,(H,22,24)
InChIKeyCVMXZVQNUUZDHS-UHFFFAOYSA-N
XLogP3.32
TPSA86.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126470014
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 126471750
3-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126473754
[3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol
CID 135316044
3-[3-(aminomethyl)phenyl]-N-[(4-fluorophenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126475815
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
CID 155550651
3-(6-chloroimidazo[1,2-b]pyridazin-3-yl)aniline
CID 58857683
N-[(3,4-dichlorophenyl)methyl]-3-pyrimidin-5-ylimidazo[1,2-b]pyridazin-6-amine
CID 126475886
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 135316062
3-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methyl]imidazo[1,2-b]pyridazine
CID 71768283
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 20957424
3-(1,3-benzodioxol-5-yl)-6-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 146315974

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (CID 126470424) is 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is Nc1cccc(-c2cnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1.
What is the InChIKey of 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is CVMXZVQNUUZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-15-3-1-2-14(9-15)16-11-23-20-7-6-19(24-25(16)20)22-10-13-4-5-17-18(8-13)27-12-26-17/h1-9,11H,10,12,21H2,(H,22,24).
What are the key properties of 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 359.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 126470424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).