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

C104H145BrClF7N28O8 — CID 167645310

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

4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167645310) has the molecular formula C104H145BrClF7N28O8 and a molecular weight of 2163.83 g/mol. Its IUPAC name is 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167645310
• Molecular Formula: C104H145BrClF7N28O8
• Molecular Weight: 2163.83 g/mol
• Exact Mass: 2161.06
• IUPAC Name: 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCOCCC2=O)n1.CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H38BrN7O2.C26H38ClN7O2.C26H35F4N7O2.C26H34F3N7O2/c2*1-19(2)21-17-20(33-12-10-32(3)11-13-33)5-6-23(21)30-26-29-18-22(27)25(31-26)28-8-4-9-34-14-16-36-15-7-24(34)35;1-3-18-15-22(36-10-8-35(2)9-11-36)20(27)16-21(18)33-25-32-17-19(26(28,29)30)24(34-25)31-6-4-7-37-12-14-39-13-5-23(37)38;27-26(28,29)21-17-32-25(34-24(21)31-7-1-10-36-13-15-38-14-6-23(36)37)33-22-5-4-19(16-20(22)18-2-3-18)35-11-8-30-9-12-35/h2*5-6,17-19H,4,7-16H2,1-3H3,(H2,28,29,30,31);15-17H,3-14H2,1-2H3,(H2,31,32,33,34);4-5,16-18,30H,1-3,6-15H2,(H2,31,32,33,34)
• InChIKey: PTZDJEPMOJPZRD-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 352.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2163.83
LogP ≤ 5	15.03
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-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 167645310) is 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCOCCC2=O)n1.CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F.

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

The InChIKey is PTZDJEPMOJPZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN7O2.C26H38ClN7O2.C26H35F4N7O2.C26H34F3N7O2/c2*1-19(2)21-17-20(33-12-10-32(3)11-13-33)5-6-23(21)30-26-29-18-22(27)25(31-26)28-8-4-9-34-14-16-36-15-7-24(34)35;1-3-18-15-22(36-10-8-35(2)9-11-36)20(27)16-21(18)33-25-32-17-19(26(28,29)30)24(34-25)31-6-4-7-37-12-14-39-13-5-23(37)38;27-26(28,29)21-17-32-25(34-24(21)31-7-1-10-36-13-15-38-14-6-23(36)37)33-22-5-4-19(16-20(22)18-2-3-18)35-11-8-30-9-12-35/h2*5-6,17-19H,4,7-16H2,1-3H3,(H2,28,29,30,31);15-17H,3-14H2,1-2H3,(H2,31,32,33,34);4-5,16-18,30H,1-3,6-15H2,(H2,31,32,33,34).

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

4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 2163.83 g/mol, XLogP of 15.03, 36 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-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167645310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).