3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C26H34F3N7O3 — CID 155269779

About 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155269779) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155269779
• Molecular Formula: C26H34F3N7O3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.27
• IUPAC Name: 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CC(O)c1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C26H34F3N7O3/c1-16(37)20-12-17(36-15-18-11-19(36)14-34(18)2)5-6-22(20)32-24-31-13-21(26(27,28)29)23(33-24)30-7-3-8-35-9-4-10-39-25(35)38/h5-6,12-13,16,18-19,37H,3-4,7-11,14-15H2,1-2H3,(H2,30,31,32,33)/t16?,18-,19-/m0/s1
• InChIKey: GOEJNUGDTNRLBQ-MSYFUGIWSA-N
• XLogP: 3.83
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155269779) is 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The canonical SMILES for 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CC(O)c1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

What is the InChIKey of 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The InChIKey is GOEJNUGDTNRLBQ-MSYFUGIWSA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-16(37)20-12-17(36-15-18-11-19(36)14-34(18)2)5-6-22(20)32-24-31-13-21(26(27,28)29)23(33-24)30-7-3-8-35-9-4-10-39-25(35)38/h5-6,12-13,16,18-19,37H,3-4,7-11,14-15H2,1-2H3,(H2,30,31,32,33)/t16?,18-,19-/m0/s1.

What are the key properties of 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 549.60 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155269779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).