6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine

C25H27F3N6O — CID 139410347

About 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine

6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine (PubChem CID 139410347) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine
• PubChem CID: 139410347
• Molecular Formula: C25H27F3N6O
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.22
• IUPAC Name: 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)n4)ccc3F)cc21
• InChI: InChI=1S/C25H27F3N6O/c1-15(2)34-11-12-35-24-18(27)13-16(14-20(24)34)23-17(26)3-5-21(31-23)30-22-6-4-19(25(28)32-22)33-9-7-29-8-10-33/h3-6,13-15,29H,7-12H2,1-2H3,(H,30,31,32)
• InChIKey: RMKNVZAJQRGQAQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine?

The IUPAC name of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine (CID 139410347) is 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine.

What is the SMILES notation for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine?

The canonical SMILES for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)n4)ccc3F)cc21.

What is the InChIKey of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine?

The InChIKey is RMKNVZAJQRGQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-15(2)34-11-12-35-24-18(27)13-16(14-20(24)34)23-17(26)3-5-21(31-23)30-22-6-4-19(25(28)32-22)33-9-7-29-8-10-33/h3-6,13-15,29H,7-12H2,1-2H3,(H,30,31,32).

What are the key properties of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine?

6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine has a molecular weight of 484.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-piperazin-1-ylpyridin-2-amine is sourced from PubChem (CID 139410347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).