3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine

C18H15N5O4S2 — CID 118720956

IUPAC3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1cncc(-c2ccc3ncc(-c4cncc(S(C)(=O)=O)c4)n3n2)c1
InChIInChI=1S/C18H15N5O4S2/c1-28(24,25)14-5-12(7-19-9-14)16-3-4-18-21-11-17(23(18)22-16)13-6-15(10-20-8-13)29(2,26)27/h3-11H,1-2H3
InChIKeyKXZIRVSHPRZKKS-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.66
Rot. Bonds4

About 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine

3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine (PubChem CID 118720956) has the molecular formula C18H15N5O4S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
PubChem CID118720956
Molecular FormulaC18H15N5O4S2
Molecular Weight429.48 g/mol
Exact Mass429.06
IUPAC Name3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1cncc(-c2ccc3ncc(-c4cncc(S(C)(=O)=O)c4)n3n2)c1
InChIInChI=1S/C18H15N5O4S2/c1-28(24,25)14-5-12(7-19-9-14)16-3-4-18-21-11-17(23(18)22-16)13-6-15(10-20-8-13)29(2,26)27/h3-11H,1-2H3
InChIKeyKXZIRVSHPRZKKS-UHFFFAOYSA-N
XLogP1.66
TPSA124.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine (CID 118720956) is 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine is CS(=O)(=O)c1cncc(-c2ccc3ncc(-c4cncc(S(C)(=O)=O)c4)n3n2)c1.
What is the InChIKey of 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine?
The InChIKey is KXZIRVSHPRZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S2/c1-28(24,25)14-5-12(7-19-9-14)16-3-4-18-21-11-17(23(18)22-16)13-6-15(10-20-8-13)29(2,26)27/h3-11H,1-2H3.
What are the key properties of 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine?
3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine has a molecular weight of 429.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 118720956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).