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

C46H45N13O3 — CID 158541826

IUPAC4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;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.CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H23N7O.C23H22N6O2/c1-15-4-3-12-29(15)21-6-2-5-20(27-21)26-19-14-18(28-30-13-11-25-23(19)30)16-7-9-17(10-8-16)22(24)31;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/h2,5-11,13-15H,3-4,12H2,1H3,(H2,24,31)(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyHOPOVUQSYNTXKG-UHFFFAOYSA-N
MW827.95 g/mol
LogP7.84
Rot. Bonds10

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

4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 158541826) has the molecular formula C46H45N13O3 and a molecular weight of 827.95 g/mol. Its IUPAC name is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID158541826
Molecular FormulaC46H45N13O3
Molecular Weight827.95 g/mol
Exact Mass827.38
IUPAC Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;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.CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H23N7O.C23H22N6O2/c1-15-4-3-12-29(15)21-6-2-5-20(27-21)26-19-14-18(28-30-13-11-25-23(19)30)16-7-9-17(10-8-16)22(24)31;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/h2,5-11,13-15H,3-4,12H2,1H3,(H2,24,31)(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyHOPOVUQSYNTXKG-UHFFFAOYSA-N
XLogP7.84
TPSA197.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.95
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;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
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
6-(4-Acetamidophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600397
6-(4-Carbamoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600400
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
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
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 158541826) is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;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 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;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.CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1.
What is the InChIKey of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is HOPOVUQSYNTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O.C23H22N6O2/c1-15-4-3-12-29(15)21-6-2-5-20(27-21)26-19-14-18(28-30-13-11-25-23(19)30)16-7-9-17(10-8-16)22(24)31;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/h2,5-11,13-15H,3-4,12H2,1H3,(H2,24,31)(H,26,27);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31).
What are the key properties of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 827.95 g/mol, XLogP of 7.84, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 158541826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).