3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C49H50N12O4 — CID 158736005

IUPAC3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCC1CCC(C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4C(C)CCC4C)n3)c3nccn3n2)c1
InChIInChI=1S/C25H26N6O2.C24H24N6O2/c1-16-10-11-17(2)31(16)23-9-5-8-22(28-23)27-21-15-20(29-30-13-12-26-24(21)30)18-6-4-7-19(14-18)25(32)33-3;1-15-9-10-16(2)30(15)22-8-4-7-21(27-22)26-20-14-19(28-29-12-11-25-23(20)29)17-5-3-6-18(13-17)24(31)32/h4-9,12-17H,10-11H2,1-3H3,(H,27,28);3-8,11-16H,9-10H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyILRMOKFZGBKCLB-UHFFFAOYSA-N
MW871.02 g/mol
LogP9.31
Rot. Bonds10

About 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 158736005) has the molecular formula C49H50N12O4 and a molecular weight of 871.02 g/mol. Its IUPAC name is 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Name3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID158736005
Molecular FormulaC49H50N12O4
Molecular Weight871.02 g/mol
Exact Mass870.41
IUPAC Name3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCC1CCC(C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4C(C)CCC4C)n3)c3nccn3n2)c1
InChIInChI=1S/C25H26N6O2.C24H24N6O2/c1-16-10-11-17(2)31(16)23-9-5-8-22(28-23)27-21-15-20(29-30-13-12-26-24(21)30)18-6-4-7-19(14-18)25(32)33-3;1-15-9-10-16(2)30(15)22-8-4-7-21(27-22)26-20-14-19(28-29-12-11-25-23(20)29)17-5-3-6-18(13-17)24(31)32/h4-9,12-17H,10-11H2,1-3H3,(H,27,28);3-8,11-16H,9-10H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyILRMOKFZGBKCLB-UHFFFAOYSA-N
XLogP9.31
TPSA180.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
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
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US10214537, Example 13
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3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
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Sodium 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
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Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
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4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 158736005) is 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is CC1CCC(C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4C(C)CCC4C)n3)c3nccn3n2)c1.
What is the InChIKey of 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is ILRMOKFZGBKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C24H24N6O2/c1-16-10-11-17(2)31(16)23-9-5-8-22(28-23)27-21-15-20(29-30-13-12-26-24(21)30)18-6-4-7-19(14-18)25(32)33-3;1-15-9-10-16(2)30(15)22-8-4-7-21(27-22)26-20-14-19(28-29-12-11-25-23(20)29)17-5-3-6-18(13-17)24(31)32/h4-9,12-17H,10-11H2,1-3H3,(H,27,28);3-8,11-16H,9-10H2,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 871.02 g/mol, XLogP of 9.31, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(2,5-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 158736005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).