[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

C22H22FN7O2S — CID 144742770

IUPAC[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(NCCO)c(OC)c2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H]
InChIInChI=1S/C22H22FN7O2S/c1-29-11-14(9-28-29)13-7-17(23)21(24)30(12-13)22(25)33-15-3-4-18-16(8-15)20(32-2)19(10-27-18)26-5-6-31/h3-4,7-12,24-26,31H,5-6H2,1-2H3/b24-21+,25-22+
InChIKeyQYRBPXXLYIXWBA-VNABVMDTSA-N
MW467.53 g/mol
LogP3.04
Rot. Bonds6

About [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (PubChem CID 144742770) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.

Molecular Properties

Compound Name[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
PubChem CID144742770
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(NCCO)c(OC)c2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H]
InChIInChI=1S/C22H22FN7O2S/c1-29-11-14(9-28-29)13-7-17(23)21(24)30(12-13)22(25)33-15-3-4-18-16(8-15)20(32-2)19(10-27-18)26-5-6-31/h3-4,7-12,24-26,31H,5-6H2,1-2H3/b24-21+,25-22+
InChIKeyQYRBPXXLYIXWBA-VNABVMDTSA-N
XLogP3.04
TPSA124.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233128
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233179
[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233203
1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine
CID 130284051
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine
CID 162544182
4-fluoro-3-(1-methylpyrazol-4-yl)-6-methylsulfanylquinoline
CID 118951932
N-ethyl-N-[2-[(4-methoxy-6-methylsulfanylquinolin-3-yl)amino]ethyl]acetamide
CID 118952012
1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
CID 143835123
2-[[5-fluoro-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethanol
CID 39818400
N-[1-[3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)-1-pyridinyl]-1-iminopropan-2-yl]-N-[(Z)-2-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]ethenyl]formamide
CID 130284852
1-[1-[[4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanylmethyl]-5-(1-methylpyrazol-4-yl)-2H-pyridin-2-yl]-2-methylhydrazine
CID 162544184

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (CID 144742770) is [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(NCCO)c(OC)c2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H].
What is the InChIKey of [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The InChIKey is QYRBPXXLYIXWBA-VNABVMDTSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-29-11-14(9-28-29)13-7-17(23)21(24)30(12-13)22(25)33-15-3-4-18-16(8-15)20(32-2)19(10-27-18)26-5-6-31/h3-4,7-12,24-26,31H,5-6H2,1-2H3/b24-21+,25-22+.
What are the key properties of [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate has a molecular weight of 467.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 144742770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).