3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

C29H40F3N7O2 — CID 155283004

About 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 155283004) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
• PubChem CID: 155283004
• Molecular Formula: C29H40F3N7O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.32
• IUPAC Name: 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
• SMILES: CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
• InChI: InChI=1S/C29H40F3N7O2/c1-5-19-15-20(39-17-21-7-8-22(18-39)37(21)4)9-10-24(19)35-26-34-16-23(29(30,31)32)25(36-26)33-12-6-13-38-14-11-28(2,3)41-27(38)40/h9-10,15-16,21-22H,5-8,11-14,17-18H2,1-4H3,(H2,33,34,35,36)
• InChIKey: PGJWANNTCJWASC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 155283004) is 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.

What is the InChIKey of 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The InChIKey is PGJWANNTCJWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-5-19-15-20(39-17-21-7-8-22(18-39)37(21)4)9-10-24(19)35-26-34-16-23(29(30,31)32)25(36-26)33-12-6-13-38-14-11-28(2,3)41-27(38)40/h9-10,15-16,21-22H,5-8,11-14,17-18H2,1-4H3,(H2,33,34,35,36).

What are the key properties of 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 575.68 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 155283004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).