N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine

C22H24ClFN6OS — CID 163369087

IUPACN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine
SMILESC=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2)C(C)=N/C1=N\C.CN
InChIInChI=1S/C21H19ClFN5OS.CH5N/c1-12-16(7-14(10-24-2)20(25-3)27-12)13-5-6-17(23)18(8-13)28-30-19-9-15(22)11-26-21(19)29-4;1-2/h5-11,28H,2H2,1,3-4H3;2H2,1H3/b14-10-,25-20-;
InChIKeyZYBNMQUJTYAFQL-GOCCXPEASA-N
MW474.99 g/mol
LogP5.05
Rot. Bonds6

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine (PubChem CID 163369087) has the molecular formula C22H24ClFN6OS and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine
PubChem CID163369087
Molecular FormulaC22H24ClFN6OS
Molecular Weight474.99 g/mol
Exact Mass474.14
IUPAC NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine
SMILESC=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2)C(C)=N/C1=N\C.CN
InChIInChI=1S/C21H19ClFN5OS.CH5N/c1-12-16(7-14(10-24-2)20(25-3)27-12)13-5-6-17(23)18(8-13)28-30-19-9-15(22)11-26-21(19)29-4;1-2/h5-11,28H,2H2,1,3-4H3;2H2,1H3/b14-10-,25-20-;
InChIKeyZYBNMQUJTYAFQL-GOCCXPEASA-N
XLogP5.05
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
CID 163369489
7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
CID 156833388
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 163369073
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane
CID 163369107
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
CID 169156170
N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide
CID 163369010
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,4-difluoro-3-[5-fluoro-1-[C-methyl-N-[(Z)-pent-1-enyl]carbonimidoyl]imidazo[1,5-a]pyridin-6-yl]aniline
CID 164593738
[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate
CID 170445225
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
CID 169156237
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine
CID 130332572
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine?
The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine (CID 163369087) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine is C=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2)C(C)=N/C1=N\C.CN.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine?
The InChIKey is ZYBNMQUJTYAFQL-GOCCXPEASA-N. The full InChI is InChI=1S/C21H19ClFN5OS.CH5N/c1-12-16(7-14(10-24-2)20(25-3)27-12)13-5-6-17(23)18(8-13)28-30-19-9-15(22)11-26-21(19)29-4;1-2/h5-11,28H,2H2,1,3-4H3;2H2,1H3/b14-10-,25-20-;.
What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine?
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine has a molecular weight of 474.99 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoro-5-[(5Z)-2-methyl-5-[(methylideneamino)methylidene]-6-methylimino-3-pyridinyl]aniline;methanamine is sourced from PubChem (CID 163369087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).