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

C105H147BrClF3N28O8 — CID 167661454

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

4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167661454) has the molecular formula C105H147BrClF3N28O8 and a molecular weight of 2101.87 g/mol. Its IUPAC name is 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167661454
• Molecular Formula: C105H147BrClF3N28O8
• Molecular Weight: 2101.87 g/mol
• Exact Mass: 2099.08
• IUPAC Name: 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C28H41N7O2.C26H36BrN7O2.C26H36ClN7O2.C25H34F3N7O2/c1-3-21-19-23(34-14-12-33(2)13-15-34)7-8-25(21)31-28-30-20-24(22-5-6-22)27(32-28)29-10-4-11-35-16-18-37-17-9-26(35)36;2*1-32-10-12-33(13-11-32)20-5-6-23(21(17-20)19-3-4-19)30-26-29-18-22(27)25(31-26)28-8-2-9-34-14-16-36-15-7-24(34)35;1-2-18-16-19(34-11-8-29-9-12-34)4-5-21(18)32-24-31-17-20(25(26,27)28)23(33-24)30-7-3-10-35-13-15-37-14-6-22(35)36/h7-8,19-20,22H,3-6,9-18H2,1-2H3,(H2,29,30,31,32);2*5-6,17-19H,2-4,7-16H2,1H3,(H2,28,29,30,31);4-5,16-17,29H,2-3,6-15H2,1H3,(H2,30,31,32,33)
• InChIKey: SABPXNBVQGFPHL-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 352.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.87
LogP ≤ 5	13.94
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-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 167661454) is 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1.

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

The InChIKey is SABPXNBVQGFPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2.C26H36BrN7O2.C26H36ClN7O2.C25H34F3N7O2/c1-3-21-19-23(34-14-12-33(2)13-15-34)7-8-25(21)31-28-30-20-24(22-5-6-22)27(32-28)29-10-4-11-35-16-18-37-17-9-26(35)36;2*1-32-10-12-33(13-11-32)20-5-6-23(21(17-20)19-3-4-19)30-26-29-18-22(27)25(31-26)28-8-2-9-34-14-16-36-15-7-24(34)35;1-2-18-16-19(34-11-8-29-9-12-34)4-5-21(18)32-24-31-17-20(25(26,27)28)23(33-24)30-7-3-10-35-13-15-37-14-6-22(35)36/h7-8,19-20,22H,3-6,9-18H2,1-2H3,(H2,29,30,31,32);2*5-6,17-19H,2-4,7-16H2,1H3,(H2,28,29,30,31);4-5,16-17,29H,2-3,6-15H2,1H3,(H2,30,31,32,33).

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

4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 2101.87 g/mol, XLogP of 13.94, 37 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167661454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).