4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline

C23H25FN6O2S — CID 144697842

IUPAC4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccnc(N2CCN(S(C)=O)CC2)c1)c1cc(-c2c(OC)ccnc2F)ccc1N
InChIInChI=1S/C23H25FN6O2S/c1-32-19-6-8-28-23(24)21(19)15-3-4-18(25)17(13-15)22(26)16-5-7-27-20(14-16)29-9-11-30(12-10-29)33(2)31/h3-8,13-14,26H,9-12,25H2,1-2H3/b26-22+
InChIKeyZTNQAXAFJZQELB-XTCLZLMSSA-N
MW468.56 g/mol
LogP2.71
Rot. Bonds6

About 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline

4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline (PubChem CID 144697842) has the molecular formula C23H25FN6O2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline
PubChem CID144697842
Molecular FormulaC23H25FN6O2S
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC Name4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccnc(N2CCN(S(C)=O)CC2)c1)c1cc(-c2c(OC)ccnc2F)ccc1N
InChIInChI=1S/C23H25FN6O2S/c1-32-19-6-8-28-23(24)21(19)15-3-4-18(25)17(13-15)22(26)16-5-7-27-20(14-16)29-9-11-30(12-10-29)33(2)31/h3-8,13-14,26H,9-12,25H2,1-2H3/b26-22+
InChIKeyZTNQAXAFJZQELB-XTCLZLMSSA-N
XLogP2.71
TPSA108.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-6-methylpyrimidin-5-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline;molecular hydrogen
CID 144697815
4-(5-methoxypyrimidin-2-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 123710007
4-[2-(azetidin-1-yl)pyridine-4-carboximidoyl]-6-(4-methoxy-3-pyridinyl)pyridin-3-amine
CID 144795261
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
CID 159549771
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1H-pyrazol-4-yl)aniline
CID 123496232
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
6-methoxy-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)pyridin-3-amine
CID 144795332
4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697454
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline?
The IUPAC name of 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline (CID 144697842) is 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline is [H]/N=C(\c1ccnc(N2CCN(S(C)=O)CC2)c1)c1cc(-c2c(OC)ccnc2F)ccc1N.
What is the InChIKey of 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline?
The InChIKey is ZTNQAXAFJZQELB-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H25FN6O2S/c1-32-19-6-8-28-23(24)21(19)15-3-4-18(25)17(13-15)22(26)16-5-7-27-20(14-16)29-9-11-30(12-10-29)33(2)31/h3-8,13-14,26H,9-12,25H2,1-2H3/b26-22+.
What are the key properties of 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline?
4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline has a molecular weight of 468.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxy-3-pyridinyl)-2-[2-(4-methylsulfinylpiperazin-1-yl)pyridine-4-carboximidoyl]aniline is sourced from PubChem (CID 144697842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).