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

C101H136BrF9N28O7 — CID 167579107

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

3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 167579107) has the molecular formula C101H136BrF9N28O7 and a molecular weight of 2105.27 g/mol. Its IUPAC name is 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 167579107
• Molecular Formula: C101H136BrF9N28O7
• Molecular Weight: 2105.27 g/mol
• Exact Mass: 2103.02
• IUPAC Name: 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCOC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C28H38F3N7O.C25H34BrN7O2.C25H34F3N7O2.C23H30F3N7O2/c1-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-4-2-3-6-25(38)39;1-31-11-13-32(14-12-31)19-6-7-22(20(16-19)18-4-5-18)29-24-28-17-21(26)23(30-24)27-8-2-9-33-10-3-15-35-25(33)34;1-3-18-16-19(34-13-11-33(2)12-14-34)6-7-21(18)31-23-30-17-20(25(26,27)28)22(32-23)29-8-4-9-35-10-5-15-37-24(35)36;1-16-14-17(32-11-7-27-8-12-32)4-5-19(16)30-21-29-15-18(23(24,25)26)20(31-21)28-6-2-9-33-10-3-13-35-22(33)34/h9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);6-7,16-18H,2-5,8-15H2,1H3,(H2,27,28,29,30);6-7,16-17H,3-5,8-15H2,1-2H3,(H2,29,30,31,32);4-5,14-15,27H,2-3,6-13H2,1H3,(H2,28,29,30,31)
• InChIKey: GYADAZQDTGEMRB-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 343.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.27
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 167579107) is 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCOC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

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

The InChIKey is GYADAZQDTGEMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O.C25H34BrN7O2.C25H34F3N7O2.C23H30F3N7O2/c1-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-4-2-3-6-25(38)39;1-31-11-13-32(14-12-31)19-6-7-22(20(16-19)18-4-5-18)29-24-28-17-21(26)23(30-24)27-8-2-9-33-10-3-15-35-25(33)34;1-3-18-16-19(34-13-11-33(2)12-14-34)6-7-21(18)31-23-30-17-20(25(26,27)28)22(32-23)29-8-4-9-35-10-5-15-37-24(35)36;1-16-14-17(32-11-7-27-8-12-32)4-5-19(16)30-21-29-15-18(23(24,25)26)20(31-21)28-6-2-9-33-10-3-13-35-22(33)34/h9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);6-7,16-18H,2-5,8-15H2,1H3,(H2,27,28,29,30);6-7,16-17H,3-5,8-15H2,1-2H3,(H2,29,30,31,32);4-5,14-15,27H,2-3,6-13H2,1H3,(H2,28,29,30,31).

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

3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 2105.27 g/mol, XLogP of 17.13, 35 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).