4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C107H148F10N28O8 — CID 167541340

About 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 167541340) has the molecular formula C107H148F10N28O8 and a molecular weight of 2144.53 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 167541340
• Molecular Formula: C107H148F10N28O8
• Molecular Weight: 2144.53 g/mol
• Exact Mass: 2143.19
• IUPAC Name: 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCCOCC2=O)n1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C28H41N7O2.C27H38F3N7O2.C26H35F4N7O2.C26H34F3N7O2/c1-3-21-18-23(34-15-13-33(2)14-16-34)8-9-25(21)31-28-30-19-24(22-6-7-22)27(32-28)29-10-4-11-35-12-5-17-37-20-26(35)36;1-3-20-17-21(36-12-5-10-35(2)14-15-36)7-8-23(20)33-26-32-18-22(27(28,29)30)25(34-26)31-9-4-11-37-13-6-16-39-19-24(37)38;1-3-18-14-22(36-11-9-35(2)10-12-36)20(27)15-21(18)33-25-32-16-19(26(28,29)30)24(34-25)31-6-4-7-37-8-5-13-39-17-23(37)38;27-26(28,29)21-16-32-25(34-24(21)31-7-1-10-36-11-2-14-38-17-23(36)37)33-22-6-5-19(15-20(22)18-3-4-18)35-12-8-30-9-13-35/h8-9,18-19,22H,3-7,10-17,20H2,1-2H3,(H2,29,30,31,32);7-8,17-18H,3-6,9-16,19H2,1-2H3,(H2,31,32,33,34);14-16H,3-13,17H2,1-2H3,(H2,31,32,33,34);5-6,15-16,18,30H,1-4,7-14,17H2,(H2,31,32,33,34)
• InChIKey: BFROWIWZMYKIBK-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 352.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.53
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 167541340) is 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCCOCC2=O)n1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F.

What is the InChIKey of 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is BFROWIWZMYKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2.C27H38F3N7O2.C26H35F4N7O2.C26H34F3N7O2/c1-3-21-18-23(34-15-13-33(2)14-16-34)8-9-25(21)31-28-30-19-24(22-6-7-22)27(32-28)29-10-4-11-35-12-5-17-37-20-26(35)36;1-3-20-17-21(36-12-5-10-35(2)14-15-36)7-8-23(20)33-26-32-18-22(27(28,29)30)25(34-26)31-9-4-11-37-13-6-16-39-19-24(37)38;1-3-18-14-22(36-11-9-35(2)10-12-36)20(27)15-21(18)33-25-32-16-19(26(28,29)30)24(34-25)31-6-4-7-37-8-5-13-39-17-23(37)38;27-26(28,29)21-16-32-25(34-24(21)31-7-1-10-36-11-2-14-38-17-23(36)37)33-22-6-5-19(15-20(22)18-3-4-18)35-12-8-30-9-13-35/h8-9,18-19,22H,3-7,10-17,20H2,1-2H3,(H2,29,30,31,32);7-8,17-18H,3-6,9-16,19H2,1-2H3,(H2,31,32,33,34);14-16H,3-13,17H2,1-2H3,(H2,31,32,33,34);5-6,15-16,18,30H,1-4,7-14,17H2,(H2,31,32,33,34).

What are the key properties of 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 2144.53 g/mol, XLogP of 14.78, 37 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 167541340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).