2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid

C19H20BrN5O4S — CID 87112998

IUPAC2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid
SMILESCc1cc(-c2cnc3c(NCCS(=O)(=O)O)cc(Br)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C19H20BrN5O4S/c1-11-8-12(2-5-14(11)19(26)23-13-3-4-13)16-10-22-18-15(9-17(20)24-25(16)18)21-6-7-30(27,28)29/h2,5,8-10,13,21H,3-4,6-7H2,1H3,(H,23,26)(H,27,28,29)
InChIKeyBDOCBBNZVAHWMH-UHFFFAOYSA-N
MW494.37 g/mol
LogP2.66
Rot. Bonds7

About 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid

2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid (PubChem CID 87112998) has the molecular formula C19H20BrN5O4S and a molecular weight of 494.37 g/mol. Its IUPAC name is 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid
PubChem CID87112998
Molecular FormulaC19H20BrN5O4S
Molecular Weight494.37 g/mol
Exact Mass493.04
IUPAC Name2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid
SMILESCc1cc(-c2cnc3c(NCCS(=O)(=O)O)cc(Br)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C19H20BrN5O4S/c1-11-8-12(2-5-14(11)19(26)23-13-3-4-13)16-10-22-18-15(9-17(20)24-25(16)18)21-6-7-30(27,28)29/h2,5,8-10,13,21H,3-4,6-7H2,1H3,(H,23,26)(H,27,28,29)
InChIKeyBDOCBBNZVAHWMH-UHFFFAOYSA-N
XLogP2.66
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid (CID 87112998) is 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid is Cc1cc(-c2cnc3c(NCCS(=O)(=O)O)cc(Br)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid?
The InChIKey is BDOCBBNZVAHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4S/c1-11-8-12(2-5-14(11)19(26)23-13-3-4-13)16-10-22-18-15(9-17(20)24-25(16)18)21-6-7-30(27,28)29/h2,5,8-10,13,21H,3-4,6-7H2,1H3,(H,23,26)(H,27,28,29).
What are the key properties of 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid?
2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid has a molecular weight of 494.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 87112998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).