4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide

C21H24N6O3 — CID 167108657

IUPAC4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide
SMILESCOc1cc(N)c(/C=N/C2CCCC(O)C2)cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C21H24N6O3/c1-30-18-10-17(22)13(11-23-14-4-2-5-15(28)9-14)8-16(18)21(29)26-20-12-24-19-6-3-7-25-27(19)20/h3,6-8,10-12,14-15,28H,2,4-5,9,22H2,1H3,(H,26,29)/b23-11+
InChIKeyHUEWKRFPCMZYCJ-FOKLQQMPSA-N
MW408.46 g/mol
LogP2.29
Rot. Bonds5

About 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide

4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide (PubChem CID 167108657) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide
PubChem CID167108657
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide
SMILESCOc1cc(N)c(/C=N/C2CCCC(O)C2)cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C21H24N6O3/c1-30-18-10-17(22)13(11-23-14-4-2-5-15(28)9-14)8-16(18)21(29)26-20-12-24-19-6-3-7-25-27(19)20/h3,6-8,10-12,14-15,28H,2,4-5,9,22H2,1H3,(H,26,29)/b23-11+
InChIKeyHUEWKRFPCMZYCJ-FOKLQQMPSA-N
XLogP2.29
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide?
The IUPAC name of 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide (CID 167108657) is 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide is COc1cc(N)c(/C=N/C2CCCC(O)C2)cc1C(=O)Nc1cnc2cccnn12.
What is the InChIKey of 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide?
The InChIKey is HUEWKRFPCMZYCJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-18-10-17(22)13(11-23-14-4-2-5-15(28)9-14)8-16(18)21(29)26-20-12-24-19-6-3-7-25-27(19)20/h3,6-8,10-12,14-15,28H,2,4-5,9,22H2,1H3,(H,26,29)/b23-11+.
What are the key properties of 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide?
4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide has a molecular weight of 408.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide is sourced from PubChem (CID 167108657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).