methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

C48H49BrN12O4 — CID 161404744

IUPACmethyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
SMILESCC1CCCN1c1cccc(N)n1.COC(=O)c1ccc(-c2cc(Br)c3nccn3n2)cc1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2;1-20-14(19)10-4-2-9(3-5-10)12-8-11(15)13-16-6-7-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyVURPRRZXYUKGFL-UHFFFAOYSA-N
MW937.90 g/mol
LogP8.91
Rot. Bonds8

About methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (PubChem CID 161404744) has the molecular formula C48H49BrN12O4 and a molecular weight of 937.90 g/mol. Its IUPAC name is methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.

Molecular Properties

Compound Namemethyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
PubChem CID161404744
Molecular FormulaC48H49BrN12O4
Molecular Weight937.90 g/mol
Exact Mass936.32
IUPAC Namemethyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
SMILESCC1CCCN1c1cccc(N)n1.COC(=O)c1ccc(-c2cc(Br)c3nccn3n2)cc1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2;1-20-14(19)10-4-2-9(3-5-10)12-8-11(15)13-16-6-7-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyVURPRRZXYUKGFL-UHFFFAOYSA-N
XLogP8.91
TPSA183.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.90
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine with MolForge

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Related Compounds

Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
CID 159174542
4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 159864807
bis(4-(bromomethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);4-(bromomethyl)-3-(trifluoromethyl)benzoic acid;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-4-propyl-3-(trifluoromethyl)benzamide
CID 159960290
methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine
CID 167692879
3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide
CID 170397246
Methyl 4-[[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
CID 21067316
Methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
CID 21067317
ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]-pyridin-6-yl)-1-trityl-1H-pyrazol-3-yl]benzoate
CID 22031836
methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-trityl-1H-pyrazol-3-yl]-benzoate
CID 22032259

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The IUPAC name of methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (CID 161404744) is methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.
What is the SMILES notation for methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The canonical SMILES for methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is CC1CCCN1c1cccc(N)n1.COC(=O)c1ccc(-c2cc(Br)c3nccn3n2)cc1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1.
What is the InChIKey of methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The InChIKey is VURPRRZXYUKGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2;1-20-14(19)10-4-2-9(3-5-10)12-8-11(15)13-16-6-7-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12).
What are the key properties of methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine has a molecular weight of 937.90 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is sourced from PubChem (CID 161404744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).