5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

C27H28F2N8O2 — CID 135181515

About 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 135181515) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 135181515
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C27H28F2N8O2/c1-16-12-38-15-24-33-26-20(28)8-17(9-22(26)37(16)24)25-21(29)11-31-27(34-25)32-23-3-2-18(10-30-23)35-4-6-36(7-5-35)19-13-39-14-19/h2-3,8-11,16,19H,4-7,12-15H2,1H3,(H,30,31,32,34)
• InChIKey: GZDADTFFQIDILG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 93.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (CID 135181515) is 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21.

What is the InChIKey of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is GZDADTFFQIDILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-16-12-38-15-24-33-26-20(28)8-17(9-22(26)37(16)24)25-21(29)11-31-27(34-25)32-23-3-2-18(10-30-23)35-4-6-36(7-5-35)19-13-39-14-19/h2-3,8-11,16,19H,4-7,12-15H2,1H3,(H,30,31,32,34).

What are the key properties of 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 534.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135181515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).