2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C268H326N54O24 — CID 161424406

IUPAC2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCC(C5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H57N9O4.2C45H55N9O4.C44H54N10O4.C44H53N9O4.C44H52N8O4/c1-30(2)59-36-7-5-34-27-47-43(38(34)25-36)40-26-42(49-29-48-40)54-22-20-51(21-23-54)15-10-32-11-16-52(17-12-32)28-33-13-18-53(19-14-33)35-6-8-37-39(24-35)46(58)55(45(37)57)41-9-4-31(3)50-44(41)56;2*1-29(2)58-35-7-5-33-25-46-42(37(33)23-35)39-24-41(48-28-47-39)53-20-18-50(19-21-53)14-10-31-11-15-51(26-31)27-32-12-16-52(17-13-32)34-6-8-36-38(22-34)45(57)54(44(36)56)40-9-4-30(3)49-43(40)55;1-29(2)58-34-7-5-32-25-45-41(36(32)23-34)38-24-40(47-28-46-38)53-20-16-50(17-21-53)12-13-51-26-31(27-51)10-11-49-14-18-52(19-15-49)33-6-8-35-37(22-33)44(57)54(43(35)56)39-9-4-30(3)48-42(39)55;1-29(2)57-34-7-5-32-24-45-42(36(32)22-34)38-23-41(47-28-46-38)52-18-12-48(13-19-52)10-11-50-26-31(27-50)25-49-14-16-51(17-15-49)33-6-8-35-37(21-33)44(56)53(43(35)55)39-9-4-30(3)20-40(39)54;1-28(2)56-34-7-5-31-24-45-42(36(31)22-34)38-23-41(47-27-46-38)51-18-16-48(17-19-51)14-15-49-25-32(26-49)30-10-12-50(13-11-30)33-6-8-35-37(21-33)44(55)52(43(35)54)39-9-4-29(3)20-40(39)53/h5-8,24-26,29-30,32-33,41H,3-4,9-23,27-28H2,1-2H3,(H,50,56);2*5-8,22-24,28-29,31-32,40H,3-4,9-21,25-27H2,1-2H3,(H,49,55);5-8,22-24,28-29,31,39H,3-4,9-21,25-27H2,1-2H3,(H,48,55);5-8,21-23,28-29,31,39H,3-4,9-20,24-27H2,1-2H3;5-8,21-23,27-28,30,32,39H,3-4,9-20,24-26H2,1-2H3/t;2*31-,40?;;;/m.10.../s1
InChIKeyVXEABKNQKPROPP-JKLPVIOUSA-N
MW4687.91 g/mol
LogP26.54
Rot. Bonds66

About 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 161424406) has the molecular formula C268H326N54O24 and a molecular weight of 4687.91 g/mol. Its IUPAC name is 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID161424406
Molecular FormulaC268H326N54O24
Molecular Weight4687.91 g/mol
Exact Mass4684.59
IUPAC Name2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCC(C5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H57N9O4.2C45H55N9O4.C44H54N10O4.C44H53N9O4.C44H52N8O4/c1-30(2)59-36-7-5-34-27-47-43(38(34)25-36)40-26-42(49-29-48-40)54-22-20-51(21-23-54)15-10-32-11-16-52(17-12-32)28-33-13-18-53(19-14-33)35-6-8-37-39(24-35)46(58)55(45(37)57)41-9-4-31(3)50-44(41)56;2*1-29(2)58-35-7-5-33-25-46-42(37(33)23-35)39-24-41(48-28-47-39)53-20-18-50(19-21-53)14-10-31-11-15-51(26-31)27-32-12-16-52(17-13-32)34-6-8-36-38(22-34)45(57)54(44(36)56)40-9-4-30(3)49-43(40)55;1-29(2)58-34-7-5-32-25-45-41(36(32)23-34)38-24-40(47-28-46-38)53-20-16-50(17-21-53)12-13-51-26-31(27-51)10-11-49-14-18-52(19-15-49)33-6-8-35-37(22-33)44(57)54(43(35)56)39-9-4-30(3)48-42(39)55;1-29(2)57-34-7-5-32-24-45-42(36(32)22-34)38-23-41(47-28-46-38)52-18-12-48(13-19-52)10-11-50-26-31(27-50)25-49-14-16-51(17-15-49)33-6-8-35-37(21-33)44(56)53(43(35)55)39-9-4-30(3)20-40(39)54;1-28(2)56-34-7-5-31-24-45-42(36(31)22-34)38-23-41(47-27-46-38)51-18-16-48(17-19-51)14-15-49-25-32(26-49)30-10-12-50(13-11-30)33-6-8-35-37(21-33)44(55)52(43(35)54)39-9-4-29(3)20-40(39)53/h5-8,24-26,29-30,32-33,41H,3-4,9-23,27-28H2,1-2H3,(H,50,56);2*5-8,22-24,28-29,31-32,40H,3-4,9-21,25-27H2,1-2H3,(H,49,55);5-8,22-24,28-29,31,39H,3-4,9-21,25-27H2,1-2H3,(H,48,55);5-8,21-23,28-29,31,39H,3-4,9-20,24-27H2,1-2H3;5-8,21-23,27-28,30,32,39H,3-4,9-20,24-26H2,1-2H3/t;2*31-,40?;;;/m.10.../s1
InChIKeyVXEABKNQKPROPP-JKLPVIOUSA-N
XLogP26.54
TPSA743.28 Ų
H-Bond Donors4
H-Bond Acceptors68
Rotatable Bonds66
Heavy Atoms346
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004687.91
LogP ≤ 526.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1068

Analyze 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione with MolForge

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What is the IUPAC name of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 161424406) is 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCC(C5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CC[C@H](CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is VXEABKNQKPROPP-JKLPVIOUSA-N. The full InChI is InChI=1S/C46H57N9O4.2C45H55N9O4.C44H54N10O4.C44H53N9O4.C44H52N8O4/c1-30(2)59-36-7-5-34-27-47-43(38(34)25-36)40-26-42(49-29-48-40)54-22-20-51(21-23-54)15-10-32-11-16-52(17-12-32)28-33-13-18-53(19-14-33)35-6-8-37-39(24-35)46(58)55(45(37)57)41-9-4-31(3)50-44(41)56;2*1-29(2)58-35-7-5-33-25-46-42(37(33)23-35)39-24-41(48-28-47-39)53-20-18-50(19-21-53)14-10-31-11-15-51(26-31)27-32-12-16-52(17-13-32)34-6-8-36-38(22-34)45(57)54(44(36)56)40-9-4-30(3)49-43(40)55;1-29(2)58-34-7-5-32-25-45-41(36(32)23-34)38-24-40(47-28-46-38)53-20-16-50(17-21-53)12-13-51-26-31(27-51)10-11-49-14-18-52(19-15-49)33-6-8-35-37(22-33)44(57)54(43(35)56)39-9-4-30(3)48-42(39)55;1-29(2)57-34-7-5-32-24-45-42(36(32)22-34)38-23-41(47-28-46-38)52-18-12-48(13-19-52)10-11-50-26-31(27-50)25-49-14-16-51(17-15-49)33-6-8-35-37(21-33)44(56)53(43(35)55)39-9-4-30(3)20-40(39)54;1-28(2)56-34-7-5-31-24-45-42(36(31)22-34)38-23-41(47-27-46-38)51-18-16-48(17-19-51)14-15-49-25-32(26-49)30-10-12-50(13-11-30)33-6-8-35-37(21-33)44(55)52(43(35)54)39-9-4-29(3)20-40(39)53/h5-8,24-26,29-30,32-33,41H,3-4,9-23,27-28H2,1-2H3,(H,50,56);2*5-8,22-24,28-29,31-32,40H,3-4,9-21,25-27H2,1-2H3,(H,49,55);5-8,22-24,28-29,31,39H,3-4,9-21,25-27H2,1-2H3,(H,48,55);5-8,21-23,28-29,31,39H,3-4,9-20,24-27H2,1-2H3;5-8,21-23,27-28,30,32,39H,3-4,9-20,24-26H2,1-2H3/t;2*31-,40?;;;/m.10.../s1.
What are the key properties of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 4687.91 g/mol, XLogP of 26.54, 66 rotatable bonds, 4 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-5-[4-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3S)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[(3R)-3-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 161424406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).