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

C25H28F2N6O — CID 159606833

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

8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159606833) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-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-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159606833
• Molecular Formula: C25H28F2N6O
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.23
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ncc(C5CCNCC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C25H28F2N6O/c1-15(2)33-7-8-34-25-19(26)9-17(10-21(25)33)24-20(27)14-31-23(32-24)11-22-29-12-18(13-30-22)16-3-5-28-6-4-16/h9-10,12-16,28H,3-8,11H2,1-2H3
• InChIKey: MMEKOBLJBXPQPU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	3.88
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-[(5-piperidin-4-ylpyrimidin-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-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 159606833) is 8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-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-piperidin-4-ylpyrimidin-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-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ncc(C5CCNCC5)cn4)ncc3F)cc21.

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

The InChIKey is MMEKOBLJBXPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-15(2)33-7-8-34-25-19(26)9-17(10-21(25)33)24-20(27)14-31-23(32-24)11-22-29-12-18(13-30-22)16-3-5-28-6-4-16/h9-10,12-16,28H,3-8,11H2,1-2H3.

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

8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 466.54 g/mol, XLogP of 3.88, 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-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159606833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).