2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile

C23H22FN5O2S — CID 134512248

IUPAC2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile
SMILESCCSNc1ccc(Oc2ccc(F)cc2C#N)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1
InChIInChI=1S/C23H22FN5O2S/c1-4-32-28-16-6-8-21(31-20-7-5-15(24)9-14(20)11-25)17(10-16)19-13-29(3)23(30)18(12-27-2)22(19)26/h5-10,12-13,28H,4,26H2,1-3H3/b27-12+
InChIKeyCVCLLHFKWAPNRC-KKMKTNMSSA-N
MW451.53 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile

2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile (PubChem CID 134512248) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile
PubChem CID134512248
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile
SMILESCCSNc1ccc(Oc2ccc(F)cc2C#N)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1
InChIInChI=1S/C23H22FN5O2S/c1-4-32-28-16-6-8-21(31-20-7-5-15(24)9-14(20)11-25)17(10-16)19-13-29(3)23(30)18(12-27-2)22(19)26/h5-10,12-13,28H,4,26H2,1-3H3/b27-12+
InChIKeyCVCLLHFKWAPNRC-KKMKTNMSSA-N
XLogP4.57
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile (CID 134512248) is 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile is CCSNc1ccc(Oc2ccc(F)cc2C#N)c(-c2cn(C)c(=O)c(/C=N/C)c2N)c1.
What is the InChIKey of 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile?
The InChIKey is CVCLLHFKWAPNRC-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-4-32-28-16-6-8-21(31-20-7-5-15(24)9-14(20)11-25)17(10-16)19-13-29(3)23(30)18(12-27-2)22(19)26/h5-10,12-13,28H,4,26H2,1-3H3/b27-12+.
What are the key properties of 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile?
2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]-4-(ethylsulfanylamino)phenoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134512248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).