N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine

C20H20FN3OS — CID 129042394

IUPACN-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine
SMILESCOc1ccc(NSc2cccc(F)c2NCc2ccccc2C)cn1
InChIInChI=1S/C20H20FN3OS/c1-14-6-3-4-7-15(14)12-23-20-17(21)8-5-9-18(20)26-24-16-10-11-19(25-2)22-13-16/h3-11,13,23-24H,12H2,1-2H3
InChIKeyVLCAYOUALGWPTM-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.27
Rot. Bonds7

About N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine

N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine (PubChem CID 129042394) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine
PubChem CID129042394
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine
SMILESCOc1ccc(NSc2cccc(F)c2NCc2ccccc2C)cn1
InChIInChI=1S/C20H20FN3OS/c1-14-6-3-4-7-15(14)12-23-20-17(21)8-5-9-18(20)26-24-16-10-11-19(25-2)22-13-16/h3-11,13,23-24H,12H2,1-2H3
InChIKeyVLCAYOUALGWPTM-UHFFFAOYSA-N
XLogP5.27
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine?
The IUPAC name of N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine (CID 129042394) is N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine.
What is the SMILES notation for N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine?
The canonical SMILES for N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine is COc1ccc(NSc2cccc(F)c2NCc2ccccc2C)cn1.
What is the InChIKey of N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine?
The InChIKey is VLCAYOUALGWPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-14-6-3-4-7-15(14)12-23-20-17(21)8-5-9-18(20)26-24-16-10-11-19(25-2)22-13-16/h3-11,13,23-24H,12H2,1-2H3.
What are the key properties of N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine?
N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine has a molecular weight of 369.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-[(2-methylphenyl)methylamino]phenyl]sulfanyl-6-methoxypyridin-3-amine is sourced from PubChem (CID 129042394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).