N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C26H28F3N5O3S — CID 139409922

About N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139409922) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 139409922
• Molecular Formula: C26H28F3N5O3S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCCCS5(=O)=O)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C26H28F3N5O3S/c1-16(2)34-8-9-37-25-21(28)11-18(12-23(25)34)24-22(29)14-30-26(32-24)31-19-6-5-17(20(27)13-19)15-33-7-3-4-10-38(33,35)36/h5-6,11-14,16H,3-4,7-10,15H2,1-2H3,(H,30,31,32)
• InChIKey: NAEJUSBXFIWZNB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139409922) is N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN5CCCCS5(=O)=O)c(F)c4)ncc3F)cc21.

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

The InChIKey is NAEJUSBXFIWZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-16(2)34-8-9-37-25-21(28)11-18(12-23(25)34)24-22(29)14-30-26(32-24)31-19-6-5-17(20(27)13-19)15-33-7-3-4-10-38(33,35)36/h5-6,11-14,16H,3-4,7-10,15H2,1-2H3,(H,30,31,32).

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

N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 547.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139409922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).