N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C21H25N5OS — CID 135217270

IUPACN-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCSc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1
InChIInChI=1S/C21H25N5OS/c1-13-11-19(25-10-9-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-5-7-18(28-4)8-6-16/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyMKNLNYPXJFOEJD-QGZVFWFLSA-N
MW395.53 g/mol
LogP3.45
Rot. Bonds4

About N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217270) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217270
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCSc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1
InChIInChI=1S/C21H25N5OS/c1-13-11-19(25-10-9-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-5-7-18(28-4)8-6-16/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyMKNLNYPXJFOEJD-QGZVFWFLSA-N
XLogP3.45
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 6401499
N-Cyclopropyl-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24792694
3-{5,7-Dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
CID 16008351
N-(5-(4-(cyclopropylamino)-1-methyl-1H-pyrazolo[5,1-b]purin-7-yl)-2-fluorobenzyl)acetamide
CID 44573281
N-[3-[6-(2-thienyl)imidazo [1,2-b]pyridazin-3-yl]phenyl] acetamide
CID 126673008
N-[(3R)-1-[2,6-dimethyl-3-(2-thienyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
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N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217252
N-Cyclopentyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3151833
2-[6-(2-Fluoro-phenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-acetamide
CID 654499
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217270) is N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CSc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1.
What is the InChIKey of N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is MKNLNYPXJFOEJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-11-19(25-10-9-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-5-7-18(28-4)8-6-16/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2,6-dimethyl-3-(4-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).