5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

C25H29ClN6O4S — CID 134137863

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCOC)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H29ClN6O4S/c1-5-19-12-17(8-9-27-19)15-28-20-14-23(26)31-32-24(16(2)30-25(20)32)18-6-7-21(36-4)22(13-18)37(33,34)29-10-11-35-3/h6-9,12-14,28-29H,5,10-11,15H2,1-4H3
InChIKeyJAQIEZWWWIGNKE-UHFFFAOYSA-N
MW545.07 g/mol
LogP3.86
Rot. Bonds11

About 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 134137863) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID134137863
Molecular FormulaC25H29ClN6O4S
Molecular Weight545.07 g/mol
Exact Mass544.17
IUPAC Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCOC)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H29ClN6O4S/c1-5-19-12-17(8-9-27-19)15-28-20-14-23(26)31-32-24(16(2)30-25(20)32)18-6-7-21(36-4)22(13-18)37(33,34)29-10-11-35-3/h6-9,12-14,28-29H,5,10-11,15H2,1-4H3
InChIKeyJAQIEZWWWIGNKE-UHFFFAOYSA-N
XLogP3.86
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (CID 134137863) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCOC)c4)c(C)nc23)ccn1.
What is the InChIKey of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is JAQIEZWWWIGNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-5-19-12-17(8-9-27-19)15-28-20-14-23(26)31-32-24(16(2)30-25(20)32)18-6-7-21(36-4)22(13-18)37(33,34)29-10-11-35-3/h6-9,12-14,28-29H,5,10-11,15H2,1-4H3.
What are the key properties of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 545.07 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 134137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).