8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C28H30F2N6OS — CID 167614315

About 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167614315) has the molecular formula C28H30F2N6OS and a molecular weight of 536.65 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167614315
• Molecular Formula: C28H30F2N6OS
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.22
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(N6CCN(C)CC6)nc5c4)ncc3F)cc21
• InChI: InChI=1S/C28H30F2N6OS/c1-17(2)36-10-11-37-27-20(29)14-19(15-23(27)36)26-21(30)16-31-25(33-26)13-18-4-5-24-22(12-18)32-28(38-24)35-8-6-34(3)7-9-35/h4-5,12,14-17H,6-11,13H2,1-3H3
• InChIKey: LNCTZHHDEIBAOB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 57.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167614315) is 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5sc(N6CCN(C)CC6)nc5c4)ncc3F)cc21.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is LNCTZHHDEIBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6OS/c1-17(2)36-10-11-37-27-20(29)14-19(15-23(27)36)26-21(30)16-31-25(33-26)13-18-4-5-24-22(12-18)32-28(38-24)35-8-6-34(3)7-9-35/h4-5,12,14-17H,6-11,13H2,1-3H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 536.65 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167614315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).