4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione

C39H49N9O4 — CID 177065259

IUPAC4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1CN(CCC2CCCCC2)CCN1c1ccc(C2CCC(=O)NC2=O)cc1.[H]/N=C/c1cc(C(=O)Nc2cnc3cccnn23)c(OC)cc1N
InChIInChI=1S/C24H35N3O2.C15H14N6O2/c1-18-17-26(14-13-19-5-3-2-4-6-19)15-16-27(18)21-9-7-20(8-10-21)22-11-12-23(28)25-24(22)29;1-23-12-6-11(17)9(7-16)5-10(12)15(22)20-14-8-18-13-3-2-4-19-21(13)14/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,25,28,29);2-8,16H,17H2,1H3,(H,20,22)/b;16-7+
InChIKeyDAICGYLTKXTIPD-TUKZNABBSA-N
MW707.88 g/mol
LogP5.26
Rot. Bonds9

About 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione

4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177065259) has the molecular formula C39H49N9O4 and a molecular weight of 707.88 g/mol. Its IUPAC name is 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID177065259
Molecular FormulaC39H49N9O4
Molecular Weight707.88 g/mol
Exact Mass707.39
IUPAC Name4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1CN(CCC2CCCCC2)CCN1c1ccc(C2CCC(=O)NC2=O)cc1.[H]/N=C/c1cc(C(=O)Nc2cnc3cccnn23)c(OC)cc1N
InChIInChI=1S/C24H35N3O2.C15H14N6O2/c1-18-17-26(14-13-19-5-3-2-4-6-19)15-16-27(18)21-9-7-20(8-10-21)22-11-12-23(28)25-24(22)29;1-23-12-6-11(17)9(7-16)5-10(12)15(22)20-14-8-18-13-3-2-4-19-21(13)14/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,25,28,29);2-8,16H,17H2,1H3,(H,20,22)/b;16-7+
InChIKeyDAICGYLTKXTIPD-TUKZNABBSA-N
XLogP5.26
TPSA171.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11866405, Example 22
CID 163396268
US11866405, Example 69
CID 163396321
US11866405, Example 101
CID 163396356
US11866405, Example 2
CID 163396372
2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 164791985
2-[4-[[(2R)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 168287670
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285528
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76328490
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452739
US11440913, Example 371
CID 142580852
US11440913, Example 377
CID 142581010
US11440913, Example 419
CID 155074153

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177065259) is 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione is CC1CN(CCC2CCCCC2)CCN1c1ccc(C2CCC(=O)NC2=O)cc1.[H]/N=C/c1cc(C(=O)Nc2cnc3cccnn23)c(OC)cc1N.
What is the InChIKey of 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is DAICGYLTKXTIPD-TUKZNABBSA-N. The full InChI is InChI=1S/C24H35N3O2.C15H14N6O2/c1-18-17-26(14-13-19-5-3-2-4-6-19)15-16-27(18)21-9-7-20(8-10-21)22-11-12-23(28)25-24(22)29;1-23-12-6-11(17)9(7-16)5-10(12)15(22)20-14-8-18-13-3-2-4-19-21(13)14/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,25,28,29);2-8,16H,17H2,1H3,(H,20,22)/b;16-7+.
What are the key properties of 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione?
4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 707.88 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-imidazo[1,2-b]pyridazin-3-yl-5-methanimidoyl-2-methoxybenzamide;3-[4-[4-(2-cyclohexylethyl)-2-methylpiperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177065259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).