methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 159194625

IUPACmethyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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)c1cccc(-c2cc(Br)c3nccn3n2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2;1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyKOMWOMYUQNMSHA-UHFFFAOYSA-N
MW937.90 g/mol
LogP8.91
Rot. Bonds8

About methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 159194625) has the molecular formula C48H49BrN12O4 and a molecular weight of 937.90 g/mol. Its IUPAC name is methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 CID159194625
Molecular FormulaC48H49BrN12O4
Molecular Weight937.90 g/mol
Exact Mass936.32
IUPAC Namemethyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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)c1cccc(-c2cc(Br)c3nccn3n2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2;1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyKOMWOMYUQNMSHA-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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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

3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Sodium 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525523
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
Methyl 3-(8-(6-(3-tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71526355
Methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
CID 71666470
Methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
CID 71666763

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 159194625) is methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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)c1cccc(-c2cc(Br)c3nccn3n2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 KOMWOMYUQNMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/c1-16-6-5-12-29(16)22-10-4-9-21(27-22)26-20-15-19(28-30-13-11-25-23(20)30)17-7-3-8-18(14-17)24(31)32-2;1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,27);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12).
What are the key properties of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 3-[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 159194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).