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

C47H46N12O4 — CID 161341353

IUPACmethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2.C23H22N6O2/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;1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyVMRZIODILFOWQR-UHFFFAOYSA-N
MW842.97 g/mol
LogP8.53
Rot. Bonds10

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

methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 161341353) has the molecular formula C47H46N12O4 and a molecular weight of 842.97 g/mol. Its IUPAC name is methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID161341353
Molecular FormulaC47H46N12O4
Molecular Weight842.97 g/mol
Exact Mass842.38
IUPAC Namemethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2.C23H22N6O2/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;1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyVMRZIODILFOWQR-UHFFFAOYSA-N
XLogP8.53
TPSA180.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Related Compounds

2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71557629
4-[8-Morpholin-4-yl-2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728248
4-[2-[2-(1H-benzimidazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728626
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
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
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
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-(8-(6-(2-(Hydroxymethyl)pyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525709
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 161341353) is methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1.
What is the InChIKey of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is VMRZIODILFOWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C23H22N6O2/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;1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31).
What are the key properties of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 842.97 g/mol, XLogP of 8.53, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 161341353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).