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

C28H30F2N6O2 — CID 167550997

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

8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167550997) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167550997
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4nc5cc(N6CCN(C)CC6)ccc5o4)ncc3F)cc21
• InChI: InChI=1S/C28H30F2N6O2/c1-17(2)36-10-11-37-28-20(29)12-18(13-23(28)36)27-21(30)16-31-25(33-27)15-26-32-22-14-19(4-5-24(22)38-26)35-8-6-34(3)7-9-35/h4-5,12-14,16-17H,6-11,15H2,1-3H3
• InChIKey: CJZFJORWNSJPQE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 70.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.51
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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167550997) is 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4nc5cc(N6CCN(C)CC6)ccc5o4)ncc3F)cc21.

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

The InChIKey is CJZFJORWNSJPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-17(2)36-10-11-37-28-20(29)12-18(13-23(28)36)27-21(30)16-31-25(33-27)15-26-32-22-14-19(4-5-24(22)38-26)35-8-6-34(3)7-9-35/h4-5,12-14,16-17H,6-11,15H2,1-3H3.

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

8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 520.58 g/mol, XLogP of 4.51, 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-[[5-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167550997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).