4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C103H143BrClF6N27O9 — CID 167623162

About 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167623162) has the molecular formula C103H143BrClF6N27O9 and a molecular weight of 2132.80 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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167623162
• Molecular Formula: C103H143BrClF6N27O9
• Molecular Weight: 2132.80 g/mol
• Exact Mass: 2130.03
• IUPAC Name: 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1.Cc1cc(N2C[C@H]3C[C@@H]2CO3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C27H38F3N7O2.C26H38BrN7O2.C25H36ClN7O2.C25H31F3N6O3/c1-3-20-18-21(36-12-5-10-35(2)13-14-36)6-7-23(20)33-26-32-19-22(27(28,29)30)25(34-26)31-9-4-11-37-15-17-39-16-8-24(37)38;1-19(2)21-16-20(33-13-11-32(3)12-14-33)6-7-23(21)30-26-29-17-22(27)25(31-26)28-8-4-9-34-10-5-15-36-18-24(34)35;1-3-19-17-20(32-12-10-31(2)11-13-32)5-6-22(19)29-25-28-18-21(26)24(30-25)27-8-4-9-33-14-16-35-15-7-23(33)34;1-16-11-17(34-14-19-12-18(34)15-37-19)3-4-21(16)31-24-30-13-20(25(26,27)28)23(32-24)29-6-2-7-33-8-10-36-9-5-22(33)35/h6-7,18-19H,3-5,8-17H2,1-2H3,(H2,31,32,33,34);6-7,16-17,19H,4-5,8-15,18H2,1-3H3,(H2,28,29,30,31);5-6,17-18H,3-4,7-16H2,1-2H3,(H2,27,28,29,30);3-4,11,13,18-19H,2,5-10,12,14-15H2,1H3,(H2,29,30,31,32)/t;;;18-,19-/m...1/s1
• InChIKey: MSKNJXNVGZBGMQ-RVQFEASCSA-N
• XLogP: 14.72
• TPSA: 349.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.80
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	8
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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 167623162) is 4-[3-[[5-bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCOCCC2=O)n1.Cc1cc(N2C[C@H]3C[C@@H]2CO3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is MSKNJXNVGZBGMQ-RVQFEASCSA-N. The full InChI is InChI=1S/C27H38F3N7O2.C26H38BrN7O2.C25H36ClN7O2.C25H31F3N6O3/c1-3-20-18-21(36-12-5-10-35(2)13-14-36)6-7-23(20)33-26-32-19-22(27(28,29)30)25(34-26)31-9-4-11-37-15-17-39-16-8-24(37)38;1-19(2)21-16-20(33-13-11-32(3)12-14-33)6-7-23(21)30-26-29-17-22(27)25(31-26)28-8-4-9-34-10-5-15-36-18-24(34)35;1-3-19-17-20(32-12-10-31(2)11-13-32)5-6-22(19)29-25-28-18-21(26)24(30-25)27-8-4-9-33-14-16-35-15-7-23(33)34;1-16-11-17(34-14-19-12-18(34)15-37-19)3-4-21(16)31-24-30-13-20(25(26,27)28)23(32-24)29-6-2-7-33-8-10-36-9-5-22(33)35/h6-7,18-19H,3-5,8-17H2,1-2H3,(H2,31,32,33,34);6-7,16-17,19H,4-5,8-15,18H2,1-3H3,(H2,28,29,30,31);5-6,17-18H,3-4,7-16H2,1-2H3,(H2,27,28,29,30);3-4,11,13,18-19H,2,5-10,12,14-15H2,1H3,(H2,29,30,31,32)/t;;;18-,19-/m...1/s1.

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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 2132.80 g/mol, XLogP of 14.72, 35 rotatable bonds, 8 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-3-one;4-[3-[[5-chloro-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-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).