N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid

C58H58N12O3 — CID 157108653

IUPACN-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid
SMILESCN(C)CCCN.CN(C)CCCNC(=O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1.O=C(O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1
InChIInChI=1S/C29H28N6O.C24H16N4O2.C5H14N2/c1-34(2)15-7-13-31-29(36)24-11-6-10-22(16-24)25-18-28-32-20-27(35(28)33-19-25)23-12-14-30-26(17-23)21-8-4-3-5-9-21;29-24(30)19-8-4-7-17(11-19)20-13-23-26-15-22(28(23)27-14-20)18-9-10-25-21(12-18)16-5-2-1-3-6-16;1-7(2)5-3-4-6/h3-6,8-12,14,16-20H,7,13,15H2,1-2H3,(H,31,36);1-15H,(H,29,30);3-6H2,1-2H3
InChIKeyAGPAJSZLVKIGLQ-UHFFFAOYSA-N
MW971.18 g/mol
LogP9.53
Rot. Bonds15

About N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid

N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid (PubChem CID 157108653) has the molecular formula C58H58N12O3 and a molecular weight of 971.18 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid
PubChem CID157108653
Molecular FormulaC58H58N12O3
Molecular Weight971.18 g/mol
Exact Mass970.48
IUPAC NameN-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid
SMILESCN(C)CCCN.CN(C)CCCNC(=O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1.O=C(O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1
InChIInChI=1S/C29H28N6O.C24H16N4O2.C5H14N2/c1-34(2)15-7-13-31-29(36)24-11-6-10-22(16-24)25-18-28-32-20-27(35(28)33-19-25)23-12-14-30-26(17-23)21-8-4-3-5-9-21;29-24(30)19-8-4-7-17(11-19)20-13-23-26-15-22(28(23)27-14-20)18-9-10-25-21(12-18)16-5-2-1-3-6-16;1-7(2)5-3-4-6/h3-6,8-12,14,16-20H,7,13,15H2,1-2H3,(H,31,36);1-15H,(H,29,30);3-6H2,1-2H3
InChIKeyAGPAJSZLVKIGLQ-UHFFFAOYSA-N
XLogP9.53
TPSA185.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-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
N-(2-dimethylamino-ethyl)-3-[6-[3-(hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-3-yl]benzamide
CID 117769500
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-(6-(2-(4-Fluorophenyl)-5,6,7,8-tetrahydroimidazo [1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76283051
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
CID 118537171
N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
CID 118537213
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538730
N-(6-(2-(4-Fluorophenyl)-5,6,7,8-tetrahydroimidazo [1,2-a]pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538780
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-(3-Phenylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600677

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid (CID 157108653) is N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid is CN(C)CCCN.CN(C)CCCNC(=O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1.O=C(O)c1cccc(-c2cnn3c(-c4ccnc(-c5ccccc5)c4)cnc3c2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
The InChIKey is AGPAJSZLVKIGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O.C24H16N4O2.C5H14N2/c1-34(2)15-7-13-31-29(36)24-11-6-10-22(16-24)25-18-28-32-20-27(35(28)33-19-25)23-12-14-30-26(17-23)21-8-4-3-5-9-21;29-24(30)19-8-4-7-17(11-19)20-13-23-26-15-22(28(23)27-14-20)18-9-10-25-21(12-18)16-5-2-1-3-6-16;1-7(2)5-3-4-6/h3-6,8-12,14,16-20H,7,13,15H2,1-2H3,(H,31,36);1-15H,(H,29,30);3-6H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid?
N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid has a molecular weight of 971.18 g/mol, XLogP of 9.53, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid is sourced from PubChem (CID 157108653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).