5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C25H25F5N6O — CID 139409895

About 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine

5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139409895) has the molecular formula C25H25F5N6O and a molecular weight of 520.51 g/mol. Its IUPAC name is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 139409895
• Molecular Formula: C25H25F5N6O
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.20
• IUPAC Name: 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C25H25F5N6O/c1-14(2)36-13-25(29,30)37-23-18(27)9-15(10-21(23)36)22-19(28)12-32-24(34-22)33-16-3-4-20(17(26)11-16)35-7-5-31-6-8-35/h3-4,9-12,14,31H,5-8,13H2,1-2H3,(H,32,33,34)
• InChIKey: FFYTXPVFDMFBIU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139409895) is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The InChIKey is FFYTXPVFDMFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6O/c1-14(2)36-13-25(29,30)37-23-18(27)9-15(10-21(23)36)22-19(28)12-32-24(34-22)33-16-3-4-20(17(26)11-16)35-7-5-31-6-8-35/h3-4,9-12,14,31H,5-8,13H2,1-2H3,(H,32,33,34).

What are the key properties of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 520.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139409895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).