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

C82H112F9N21O5 — CID 167668663

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

1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167668663) has the molecular formula C82H112F9N21O5 and a molecular weight of 1642.92 g/mol. Its IUPAC name is 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167668663
• Molecular Formula: C82H112F9N21O5
• Molecular Weight: 1642.92 g/mol
• Exact Mass: 1641.90
• IUPAC Name: 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(N2CC(CN(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CC3CCC(C2)N3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN(C)CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)C1
• InChI: InChI=1S/C28H38F3N7O.C27H36F3N7O2.C27H38F3N7O2/c1-36(2)16-19-17-38(18-19)21-9-10-24(22(14-21)20-7-8-20)34-27-33-15-23(28(29,30)31)26(35-27)32-11-5-13-37-12-4-3-6-25(37)39;1-2-18-14-21(37-16-19-4-5-20(17-37)33-19)6-7-23(18)34-26-32-15-22(27(28,29)30)25(35-26)31-9-3-10-36-11-13-39-12-8-24(36)38;1-4-20-14-21(37-17-19(18-37)16-35(2)3)6-7-23(20)33-26-32-15-22(27(28,29)30)25(34-26)31-9-5-10-36-11-13-39-12-8-24(36)38/h9-10,14-15,19-20H,3-8,11-13,16-18H2,1-2H3,(H2,32,33,34,35);6-7,14-15,19-20,33H,2-5,8-13,16-17H2,1H3,(H2,31,32,34,35);6-7,14-15,19H,4-5,8-13,16-18H2,1-3H3,(H2,31,32,33,34)
• InChIKey: SZYPCJHSCDZYFI-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 257.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.92
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 167668663) is 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2CC(CN(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CC3CCC(C2)N3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN(C)CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)C1.

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

The InChIKey is SZYPCJHSCDZYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O.C27H36F3N7O2.C27H38F3N7O2/c1-36(2)16-19-17-38(18-19)21-9-10-24(22(14-21)20-7-8-20)34-27-33-15-23(28(29,30)31)26(35-27)32-11-5-13-37-12-4-3-6-25(37)39;1-2-18-14-21(37-16-19-4-5-20(17-37)33-19)6-7-23(18)34-26-32-15-22(27(28,29)30)25(35-26)31-9-3-10-36-11-13-39-12-8-24(36)38;1-4-20-14-21(37-17-19(18-37)16-35(2)3)6-7-23(20)33-26-32-15-22(27(28,29)30)25(34-26)31-9-5-10-36-11-13-39-12-8-24(36)38/h9-10,14-15,19-20H,3-8,11-13,16-18H2,1-2H3,(H2,32,33,34,35);6-7,14-15,19-20,33H,2-5,8-13,16-17H2,1H3,(H2,31,32,34,35);6-7,14-15,19H,4-5,8-13,16-18H2,1-3H3,(H2,31,32,33,34).

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

1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 1642.92 g/mol, XLogP of 12.57, 31 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-cyclopropyl-4-[3-[(dimethylamino)methyl]azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167668663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).