[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C23H27N7O4S — CID 90368890

IUPAC[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCCN(CCOC)c1nccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=O)=NC#N)nn34)cc12
InChIInChI=1S/C23H27N7O4S/c1-4-29(10-12-32-2)23-17-14-20(34-19(17)8-9-25-23)18-15-26-21-6-7-22(28-30(18)21)33-11-5-13-35(3,31)27-16-24/h6-9,14-15H,4-5,10-13H2,1-3H3/t35-/m1/s1
InChIKeySFQSUEFCVWWINZ-PGUFJCEWSA-N
MW497.58 g/mol
LogP3.36
Rot. Bonds11

About [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 90368890) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID90368890
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCCN(CCOC)c1nccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=O)=NC#N)nn34)cc12
InChIInChI=1S/C23H27N7O4S/c1-4-29(10-12-32-2)23-17-14-20(34-19(17)8-9-25-23)18-15-26-21-6-7-22(28-30(18)21)33-11-5-13-35(3,31)27-16-24/h6-9,14-15H,4-5,10-13H2,1-3H3/t35-/m1/s1
InChIKeySFQSUEFCVWWINZ-PGUFJCEWSA-N
XLogP3.36
TPSA131.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 90368890) is [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CCN(CCOC)c1nccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=O)=NC#N)nn34)cc12.
What is the InChIKey of [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is SFQSUEFCVWWINZ-PGUFJCEWSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-4-29(10-12-32-2)23-17-14-20(34-19(17)8-9-25-23)18-15-26-21-6-7-22(28-30(18)21)33-11-5-13-35(3,31)27-16-24/h6-9,14-15H,4-5,10-13H2,1-3H3/t35-/m1/s1.
What are the key properties of [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 497.58 g/mol, XLogP of 3.36, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 90368890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).