3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

C30H28F3N7O2S — CID 176707940

About 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (PubChem CID 176707940) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
• PubChem CID: 176707940
• Molecular Formula: C30H28F3N7O2S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.20
• IUPAC Name: 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
• SMILES: Cc1cc([C@@H](C)Nc2ccc(C(F)(F)F)nc2S(C)=O)c2cc(-c3cnc(-c4cnc(C)nc4C)nc3)n(C)c(=O)c2c1
• InChI: InChI=1S/C30H28F3N7O2S/c1-15-9-20(16(2)38-24-7-8-26(30(31,32)33)39-28(24)43(6)42)21-11-25(40(5)29(41)22(21)10-15)19-12-35-27(36-13-19)23-14-34-18(4)37-17(23)3/h7-14,16,38H,1-6H3/t16-,43?/m1/s1
• InChIKey: CIGFOFYWYANWJG-OCXIXIIYSA-N
• XLogP: 5.70
• TPSA: 115.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The IUPAC name of 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (CID 176707940) is 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.

What is the SMILES notation for 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The canonical SMILES for 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is Cc1cc([C@@H](C)Nc2ccc(C(F)(F)F)nc2S(C)=O)c2cc(-c3cnc(-c4cnc(C)nc4C)nc3)n(C)c(=O)c2c1.

What is the InChIKey of 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The InChIKey is CIGFOFYWYANWJG-OCXIXIIYSA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-15-9-20(16(2)38-24-7-8-26(30(31,32)33)39-28(24)43(6)42)21-11-25(40(5)29(41)22(21)10-15)19-12-35-27(36-13-19)23-14-34-18(4)37-17(23)3/h7-14,16,38H,1-6H3/t16-,43?/m1/s1.

What are the key properties of 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one has a molecular weight of 607.66 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dimethylpyrimidin-5-yl)pyrimidin-5-yl]-2,7-dimethyl-5-[(1R)-1-[[2-methylsulfinyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 176707940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).