6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C23H22F2N4O2S — CID 170148318

IUPAC6-[2-[2,4-difluoro-5-(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)c(F)cc1F
InChIInChI=1S/C23H22F2N4O2S/c1-23(2)12-27-21(30)15-5-4-13(8-16(15)23)19-6-7-26-22(28-19)29-20-9-14(11-32(3)31)17(24)10-18(20)25/h4-10H,11-12H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyIFPNFUIYIRCRBM-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.06
Rot. Bonds5

About 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 170148318) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID170148318
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name6-[2-[2,4-difluoro-5-(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)c(F)cc1F
InChIInChI=1S/C23H22F2N4O2S/c1-23(2)12-27-21(30)15-5-4-13(8-16(15)23)19-6-7-26-22(28-19)29-20-9-14(11-32(3)31)17(24)10-18(20)25/h4-10H,11-12H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyIFPNFUIYIRCRBM-UHFFFAOYSA-N
XLogP4.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one 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 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 170148318) is 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[2,4-difluoro-5-(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)c(F)cc1F.
What is the InChIKey of 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is IFPNFUIYIRCRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-23(2)12-27-21(30)15-5-4-13(8-16(15)23)19-6-7-26-22(28-19)29-20-9-14(11-32(3)31)17(24)10-18(20)25/h4-10H,11-12H2,1-3H3,(H,27,30)(H,26,28,29).
What are the key properties of 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 456.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 170148318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).