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

C28H31F2N7O — CID 167560783

About 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-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)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167560783) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-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)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167560783
• Molecular Formula: C28H31F2N7O
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5nc(N6CCN(C)CC6)[nH]c5c4)ncc3F)cc21
• InChI: InChI=1S/C28H31F2N7O/c1-17(2)37-10-11-38-27-20(29)14-19(15-24(27)37)26-21(30)16-31-25(34-26)13-18-4-5-22-23(12-18)33-28(32-22)36-8-6-35(3)7-9-36/h4-5,12,14-17H,6-11,13H2,1-3H3,(H,32,33)
• InChIKey: DPXRMGHATLWJGS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-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)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167560783) is 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-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)-3H-benzimidazol-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)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5nc(N6CCN(C)CC6)[nH]c5c4)ncc3F)cc21.

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

The InChIKey is DPXRMGHATLWJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-17(2)37-10-11-38-27-20(29)14-19(15-24(27)37)26-21(30)16-31-25(34-26)13-18-4-5-22-23(12-18)33-28(32-22)36-8-6-35(3)7-9-36/h4-5,12,14-17H,6-11,13H2,1-3H3,(H,32,33).

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-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)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 519.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167560783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).