2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide

C20H22BN7O — CID 156888213

IUPAC2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide
SMILESCc1cn2nc(NC(=O)c3cc(N4CCB(C#N)CC4)ccc3N)cc(C)c2n1
InChIInChI=1S/C20H22BN7O/c1-13-9-18(26-28-11-14(2)24-19(13)28)25-20(29)16-10-15(3-4-17(16)23)27-7-5-21(12-22)6-8-27/h3-4,9-11H,5-8,23H2,1-2H3,(H,25,26,29)
InChIKeyCITRAGXAYSHOFO-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide

2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide (PubChem CID 156888213) has the molecular formula C20H22BN7O and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide
PubChem CID156888213
Molecular FormulaC20H22BN7O
Molecular Weight387.26 g/mol
Exact Mass387.20
IUPAC Name2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide
SMILESCc1cn2nc(NC(=O)c3cc(N4CCB(C#N)CC4)ccc3N)cc(C)c2n1
InChIInChI=1S/C20H22BN7O/c1-13-9-18(26-28-11-14(2)24-19(13)28)25-20(29)16-10-15(3-4-17(16)23)27-7-5-21(12-22)6-8-27/h3-4,9-11H,5-8,23H2,1-2H3,(H,25,26,29)
InChIKeyCITRAGXAYSHOFO-UHFFFAOYSA-N
XLogP2.56
TPSA112.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-piperazin-1-ylcinnoline-8-carboxamide
CID 171717340
methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate
CID 171098238
methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
CID 156711640
N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-piperidin-4-ylcinnoline-8-carboxamide
CID 163417083
2,8-dimethyl-N-(6-piperazin-1-yl-1H-indazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
CID 176566898
N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-5-[(2R,4R)-2-methylpiperidin-4-yl]thiophene-2-carboxamide
CID 168725238
2,8-dimethylimidazo[1,2-b]pyridazin-6-amine;hydrochloride
CID 155820810
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
CID 156888251
4-amino-N-(5-bromo-4-methyl-2-pyridinyl)-3-methylbenzamide
CID 79733791
4,6-dimethyl-N-(5-piperazin-1-yl-2-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide
CID 167750453
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide?
The IUPAC name of 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide (CID 156888213) is 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide.
What is the SMILES notation for 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide?
The canonical SMILES for 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide is Cc1cn2nc(NC(=O)c3cc(N4CCB(C#N)CC4)ccc3N)cc(C)c2n1.
What is the InChIKey of 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide?
The InChIKey is CITRAGXAYSHOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN7O/c1-13-9-18(26-28-11-14(2)24-19(13)28)25-20(29)16-10-15(3-4-17(16)23)27-7-5-21(12-22)6-8-27/h3-4,9-11H,5-8,23H2,1-2H3,(H,25,26,29).
What are the key properties of 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide?
2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide has a molecular weight of 387.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-cyano-1,4-azaborinan-1-yl)-N-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)benzamide is sourced from PubChem (CID 156888213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).