tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate

C19H20ClN7O2 — CID 168793528

IUPACtert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(C(=O)OC(C)(C)C)c(N(C)C)n3)cc(Cl)nn12
InChIInChI=1S/C19H20ClN7O2/c1-19(2,3)29-18(28)11-7-8-14(24-16(11)26(5)6)23-12-9-13(20)25-27-15(21-4)10-22-17(12)27/h7-10H,1-3,5-6H3,(H,23,24)
InChIKeyYXWFKNOLMWAIKN-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate

tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate (PubChem CID 168793528) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate
PubChem CID168793528
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(C(=O)OC(C)(C)C)c(N(C)C)n3)cc(Cl)nn12
InChIInChI=1S/C19H20ClN7O2/c1-19(2,3)29-18(28)11-7-8-14(24-16(11)26(5)6)23-12-9-13(20)25-27-15(21-4)10-22-17(12)27/h7-10H,1-3,5-6H3,(H,23,24)
InChIKeyYXWFKNOLMWAIKN-UHFFFAOYSA-N
XLogP4.09
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate with MolForge

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Related Compounds

[2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 168793543
N-[5-[[3-isocyano-8-[(5-methoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
CID 59313878
tert-butyl 3-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]benzoate
CID 151779128
tert-butyl 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 142343536
tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
CID 86596778
6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 59313898
3-[[6-(3-acetamido-4-methylanilino)-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 59313916
4-[6-chloro-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 123462636
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 66742247
tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 66742401
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate (CID 168793528) is tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate is [C-]#[N+]c1cnc2c(Nc3ccc(C(=O)OC(C)(C)C)c(N(C)C)n3)cc(Cl)nn12.
What is the InChIKey of tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate?
The InChIKey is YXWFKNOLMWAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-19(2,3)29-18(28)11-7-8-14(24-16(11)26(5)6)23-12-9-13(20)25-27-15(21-4)10-22-17(12)27/h7-10H,1-3,5-6H3,(H,23,24).
What are the key properties of tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate?
tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate has a molecular weight of 413.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-chloro-3-isocyanoimidazo[1,2-b]pyridazin-8-yl)amino]-2-(dimethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 168793528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).