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

C28H38F3N7O2 — CID 155269773

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

3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (PubChem CID 155269773) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• PubChem CID: 155269773
• Molecular Formula: C28H38F3N7O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.30
• IUPAC Name: 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• SMILES: CCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1
• InChI: InChI=1S/C28H38F3N7O2/c1-3-19-15-20(38-17-21-7-8-22(18-38)36(21)2)9-10-24(19)34-26-33-16-23(28(29,30)31)25(35-26)32-11-6-13-37-12-4-5-14-40-27(37)39/h9-10,15-16,21-22H,3-8,11-14,17-18H2,1-2H3,(H2,32,33,34,35)/t21-,22+
• InChIKey: MGDGIRDJVTUEAJ-SZPZYZBQSA-N
• XLogP: 5.12
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.12
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-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The IUPAC name of 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (CID 155269773) is 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

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

The canonical SMILES for 3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is CCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1.

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

The InChIKey is MGDGIRDJVTUEAJ-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H38F3N7O2/c1-3-19-15-20(38-17-21-7-8-22(18-38)36(21)2)9-10-24(19)34-26-33-16-23(28(29,30)31)25(35-26)32-11-6-13-37-12-4-5-14-40-27(37)39/h9-10,15-16,21-22H,3-8,11-14,17-18H2,1-2H3,(H2,32,33,34,35)/t21-,22+.

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

3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one has a molecular weight of 561.65 g/mol, XLogP of 5.12, 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-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is sourced from PubChem (CID 155269773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).