N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide

C22H20N6O6S — CID 170175593

IUPACN-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCOc2ccc3nccn3n2)c1-c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C22H20N6O6S/c29-35(30,15-2-3-15)27-21-20(14-1-4-16-17(11-14)34-13-33-16)22(25-12-24-21)32-10-9-31-19-6-5-18-23-7-8-28(18)26-19/h1,4-8,11-12,15H,2-3,9-10,13H2,(H,24,25,27)
InChIKeyUBAFRWORCRTQMW-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.28
Rot. Bonds9

About N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide

N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide (PubChem CID 170175593) has the molecular formula C22H20N6O6S and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide
PubChem CID170175593
Molecular FormulaC22H20N6O6S
Molecular Weight496.51 g/mol
Exact Mass496.12
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCOc2ccc3nccn3n2)c1-c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C22H20N6O6S/c29-35(30,15-2-3-15)27-21-20(14-1-4-16-17(11-14)34-13-33-16)22(25-12-24-21)32-10-9-31-19-6-5-18-23-7-8-28(18)26-19/h1,4-8,11-12,15H,2-3,9-10,13H2,(H,24,25,27)
InChIKeyUBAFRWORCRTQMW-UHFFFAOYSA-N
XLogP2.28
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide (CID 170175593) is N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide is O=S(=O)(Nc1ncnc(OCCOc2ccc3nccn3n2)c1-c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide?
The InChIKey is UBAFRWORCRTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6S/c29-35(30,15-2-3-15)27-21-20(14-1-4-16-17(11-14)34-13-33-16)22(25-12-24-21)32-10-9-31-19-6-5-18-23-7-8-28(18)26-19/h1,4-8,11-12,15H,2-3,9-10,13H2,(H,24,25,27).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide?
N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide has a molecular weight of 496.51 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 170175593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).