1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

C22H24N8S — CID 123940873

IUPAC1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILES[H]/N=C(\C)c1ccc2nnc(Sc3ccc4ncc(N5CCC(N(C)C)C5)cc4c3)n2n1
InChIInChI=1S/C22H24N8S/c1-14(23)19-6-7-21-25-26-22(30(21)27-19)31-18-4-5-20-15(11-18)10-17(12-24-20)29-9-8-16(13-29)28(2)3/h4-7,10-12,16,23H,8-9,13H2,1-3H3/b23-14+
InChIKeyIKESPABYXINVCQ-OEAKJJBVSA-N
MW432.56 g/mol
LogP3.35
Rot. Bonds5

About 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 123940873) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID123940873
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILES[H]/N=C(\C)c1ccc2nnc(Sc3ccc4ncc(N5CCC(N(C)C)C5)cc4c3)n2n1
InChIInChI=1S/C22H24N8S/c1-14(23)19-6-7-21-25-26-22(30(21)27-19)31-18-4-5-20-15(11-18)10-17(12-24-20)29-9-8-16(13-29)28(2)3/h4-7,10-12,16,23H,8-9,13H2,1-3H3/b23-14+
InChIKeyIKESPABYXINVCQ-OEAKJJBVSA-N
XLogP3.35
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
CID 136641571
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
CID 89451540
6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
CID 129024070
tert-butyl-dimethyl-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-yl]oxysilane
CID 86696262
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
5-[3-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 115490992
2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-4-carboximidamide
CID 107550482
(3S)-1-[6-[2-(5-chloro-2-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 146661714
3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71536361
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
CID 144553389
N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710855
1-(6-tert-butyl-3-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 134595807

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 123940873) is 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is [H]/N=C(\C)c1ccc2nnc(Sc3ccc4ncc(N5CCC(N(C)C)C5)cc4c3)n2n1.
What is the InChIKey of 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is IKESPABYXINVCQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N8S/c1-14(23)19-6-7-21-25-26-22(30(21)27-19)31-18-4-5-20-15(11-18)10-17(12-24-20)29-9-8-16(13-29)28(2)3/h4-7,10-12,16,23H,8-9,13H2,1-3H3/b23-14+.
What are the key properties of 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 432.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 123940873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).