4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C113H154F12N28O7 — CID 167602995

About 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 167602995) has the molecular formula C113H154F12N28O7 and a molecular weight of 2244.64 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 167602995
• Molecular Formula: C113H154F12N28O7
• Molecular Weight: 2244.64 g/mol
• Exact Mass: 2243.24
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1.CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CN(C)CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1
• InChI: InChI=1S/C29H40F3N7O2.2C28H38F3N7O2.C28H38F3N7O/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;1-36(2)16-19-17-38(18-19)21-6-7-24(22(14-21)20-4-5-20)34-27-33-15-23(28(29,30)31)26(35-27)32-9-3-10-37-11-13-40-12-8-25(37)39;1-3-19-14-20(38-16-21-6-7-22(17-38)36(21)2)8-9-24(19)34-27-33-15-23(28(29,30)31)26(35-27)32-10-4-11-37-12-5-13-40-18-25(37)39;1-5-18-13-19(38-15-20-7-8-21(16-38)36(20)4)9-10-23(18)34-26-33-14-22(28(29,30)31)24(35-26)32-11-6-12-37-17-27(2,3)25(37)39/h9-10,15-16,21-22H,5-8,11-14,17-18H2,1-4H3,(H2,33,34,35,36);6-7,14-15,19-20H,3-5,8-13,16-18H2,1-2H3,(H2,32,33,34,35);8-9,14-15,21-22H,3-7,10-13,16-18H2,1-2H3,(H2,32,33,34,35);9-10,13-14,20-21H,5-8,11-12,15-17H2,1-4H3,(H2,32,33,34,35)
• InChIKey: JZJLBYAKHXNDKE-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 334.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.64
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 167602995) is 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1.CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CN(C)CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1.

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

The InChIKey is JZJLBYAKHXNDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2.2C28H38F3N7O2.C28H38F3N7O/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;1-36(2)16-19-17-38(18-19)21-6-7-24(22(14-21)20-4-5-20)34-27-33-15-23(28(29,30)31)26(35-27)32-9-3-10-37-11-13-40-12-8-25(37)39;1-3-19-14-20(38-16-21-6-7-22(17-38)36(21)2)8-9-24(19)34-27-33-15-23(28(29,30)31)26(35-27)32-10-4-11-37-12-5-13-40-18-25(37)39;1-5-18-13-19(38-15-20-7-8-21(16-38)36(20)4)9-10-23(18)34-26-33-14-22(28(29,30)31)24(35-26)32-11-6-12-37-17-27(2,3)25(37)39/h9-10,15-16,21-22H,5-8,11-14,17-18H2,1-4H3,(H2,33,34,35,36);6-7,14-15,19-20H,3-5,8-13,16-18H2,1-2H3,(H2,32,33,34,35);8-9,14-15,21-22H,3-7,10-13,16-18H2,1-2H3,(H2,32,33,34,35);9-10,13-14,20-21H,5-8,11-12,15-17H2,1-4H3,(H2,32,33,34,35).

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

4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 2244.64 g/mol, XLogP of 18.56, 38 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3,3-dimethylazetidin-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;4-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 167602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).