N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C27H31F2N5O3S — CID 139410456

About N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine

N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 139410456) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine
• PubChem CID: 139410456
• Molecular Formula: C27H31F2N5O3S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(CCS(C)(=O)=O)C5)ncc3F)cc21
• InChI: InChI=1S/C27H31F2N5O3S/c1-17(2)34-8-10-37-26-22(28)13-20(14-24(26)34)25-23(29)15-30-27(32-25)31-21-5-4-19-16-33(7-6-18(19)12-21)9-11-38(3,35)36/h4-5,12-15,17H,6-11,16H2,1-3H3,(H,30,31,32)
• InChIKey: JPLVJIHBCKYZJE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine?

The IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 139410456) is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

What is the SMILES notation for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine?

The canonical SMILES for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(CCS(C)(=O)=O)C5)ncc3F)cc21.

What is the InChIKey of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine?

The InChIKey is JPLVJIHBCKYZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-17(2)34-8-10-37-26-22(28)13-20(14-24(26)34)25-23(29)15-30-27(32-25)31-21-5-4-19-16-33(7-6-18(19)12-21)9-11-38(3,35)36/h4-5,12-15,17H,6-11,16H2,1-3H3,(H,30,31,32).

What are the key properties of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine?

N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 543.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 139410456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).