3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide

C23H25N5O2S — CID 170148308

IUPAC3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
SMILESCN(C)S(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C23H25N5O2S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)31(30)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyYLGYYUBRRIMYAJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.49
Rot. Bonds5

About 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide

3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide (PubChem CID 170148308) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide.

Molecular Properties

Compound Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
PubChem CID170148308
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
SMILESCN(C)S(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C23H25N5O2S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)31(30)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyYLGYYUBRRIMYAJ-UHFFFAOYSA-N
XLogP3.49
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide with MolForge

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Related Compounds

6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148318
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 174104532
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080970
4-[2-(3-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 170970812
3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
CID 89175574
4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
CID 170970839
6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168773499
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
6,8-dimethyl-7-[2-(3-piperidin-1-ylsulfinylanilino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 143437614
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 175742044
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide?
The IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide (CID 170148308) is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide.
What is the SMILES notation for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide?
The canonical SMILES for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide is CN(C)S(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1.
What is the InChIKey of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide?
The InChIKey is YLGYYUBRRIMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)31(30)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(H,24,26,27).
What are the key properties of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide?
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide has a molecular weight of 435.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 170148308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).