N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide

C25H26N6O2 — CID 137069242

IUPACN-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(-c2cn3nc(-c4ccc(C(N)=NO)cc4)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C25H26N6O2/c1-15-5-6-18(13-20(15)28-24(32)25(2,3)4)21-14-31-22(27-21)12-11-19(29-31)16-7-9-17(10-8-16)23(26)30-33/h5-14,33H,1-4H3,(H2,26,30)(H,28,32)
InChIKeyBVGQAAAFLWIAMN-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds4

About N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide

N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 137069242) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
PubChem CID137069242
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(-c2cn3nc(-c4ccc(C(N)=NO)cc4)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C25H26N6O2/c1-15-5-6-18(13-20(15)28-24(32)25(2,3)4)21-14-31-22(27-21)12-11-19(29-31)16-7-9-17(10-8-16)23(26)30-33/h5-14,33H,1-4H3,(H2,26,30)(H,28,32)
InChIKeyBVGQAAAFLWIAMN-UHFFFAOYSA-N
XLogP4.45
TPSA117.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
CID 67983638
N-[5-[6-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
CID 57406711
methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate
CID 67982776
N-[2-methoxy-5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl]-2,2-dimethylpropanamide
CID 16885847
N-[5-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-ethylphenyl]-2,2-dimethylpropanamide
CID 86667863
ethyl 4-[[5-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]butanoate
CID 67982713
N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 140586880
N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 67983116
ethyl 4-[3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-2-(trifluoromethyl)phenoxy]butanoate
CID 57406709
N-[5-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropanamide
CID 88541438
N-[5-[6-(2-amino-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 67983750
methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate
CID 67983334

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide (CID 137069242) is N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide is Cc1ccc(-c2cn3nc(-c4ccc(C(N)=NO)cc4)ccc3n2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is BVGQAAAFLWIAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-5-6-18(13-20(15)28-24(32)25(2,3)4)21-14-31-22(27-21)12-11-19(29-31)16-7-9-17(10-8-16)23(26)30-33/h5-14,33H,1-4H3,(H2,26,30)(H,28,32).
What are the key properties of N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide?
N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 442.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137069242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).