6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C23H23FN4O2S — CID 170148315

IUPAC6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCS(=O)Cc1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1F
InChIInChI=1S/C23H23FN4O2S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)12-31(3)30/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyJLJGMFHZZTYULQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.93
Rot. Bonds5

About 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 170148315) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID170148315
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCS(=O)Cc1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1F
InChIInChI=1S/C23H23FN4O2S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)12-31(3)30/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyJLJGMFHZZTYULQ-UHFFFAOYSA-N
XLogP3.93
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148318
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 174104532
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080970
6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168773499
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 176676563
6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161224344
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 170148315) is 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CS(=O)Cc1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1F.
What is the InChIKey of 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is JLJGMFHZZTYULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)12-31(3)30/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 438.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 170148315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).