4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile

C23H22N4O2S — CID 57493225

IUPAC4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile
SMILESCc1ccc(Nc2nccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O2S/c1-16-3-8-20(13-22(16)18-6-4-17(14-24)5-7-18)26-23-21-10-12-27(30(2,28)29)15-19(21)9-11-25-23/h3-9,11,13H,10,12,15H2,1-2H3,(H,25,26)
InChIKeyHUFFBNRLRKDNJO-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.99
Rot. Bonds4

About 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile

4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile (PubChem CID 57493225) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile
PubChem CID57493225
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile
SMILESCc1ccc(Nc2nccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O2S/c1-16-3-8-20(13-22(16)18-6-4-17(14-24)5-7-18)26-23-21-10-12-27(30(2,28)29)15-19(21)9-11-25-23/h3-9,11,13H,10,12,15H2,1-2H3,(H,25,26)
InChIKeyHUFFBNRLRKDNJO-UHFFFAOYSA-N
XLogP3.99
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile 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 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile?
The IUPAC name of 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile (CID 57493225) is 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile is Cc1ccc(Nc2nccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile?
The InChIKey is HUFFBNRLRKDNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-3-8-20(13-22(16)18-6-4-17(14-24)5-7-18)26-23-21-10-12-27(30(2,28)29)15-19(21)9-11-25-23/h3-9,11,13H,10,12,15H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile?
4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile has a molecular weight of 418.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile is sourced from PubChem (CID 57493225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).