5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C228H274N62O26S — CID 157104829

IUPAC5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6nn(C(C)C)c7cc(Nc8ccnc(-c9cnn(S(=O)(=O)C%10CC%10)c9)n8)ncc67)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(-c%10cnn(CC%11CC%11)c%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(N%10CCC(OC)CC%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cc(Nc7ccnc(N8CCC(OC)CC8)n7)ncc6[nH]5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cnc(Nc7ccnc(N8CCC(OC)CC8)n7)cc6n5C(C)(C)C)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C54H64N14O5.C53H67N13O6.C43H49N13O5S.C41H51N11O5.C37H43N11O5/c1-36(2)67-47-30-49(60-48-15-16-55-51(61-48)39-31-57-66(34-39)33-38-6-7-38)56-32-45(47)59-50(67)35-72-28-26-63-20-22-64(23-21-63)40-8-11-42(12-9-40)73-27-4-17-62-18-24-65(25-19-62)41-10-13-43-44(29-41)54(71)68(53(43)70)46-14-5-37(3)58-52(46)69;1-36(2)65-46-33-48(58-47-14-17-54-53(59-47)64-19-15-40(70-4)16-20-64)55-34-44(46)57-49(65)35-71-31-29-61-23-25-62(26-24-61)38-7-10-41(11-8-38)72-30-5-18-60-21-27-63(28-22-60)39-9-12-42-43(32-39)52(69)66(51(42)68)45-13-6-37(3)56-50(45)67;1-26(2)56-36-21-38(48-37-10-13-44-39(49-37)29-22-46-54(25-29)62(60,61)31-6-7-31)45-23-34(36)40(50-56)53-18-16-51(17-19-53)24-28-11-14-52(15-12-28)30-5-8-32-33(20-30)43(59)55(42(32)58)35-9-4-27(3)47-41(35)57;1-26-6-9-32(37(53)44-26)51-38(54)29-8-7-27(22-30(29)39(51)55)49-18-16-48(17-19-49)20-21-57-25-36-45-31-24-43-35(23-33(31)52(36)41(2,3)4)46-34-10-13-42-40(47-34)50-14-11-28(56-5)12-15-50;1-23-3-6-30(34(49)40-23)48-35(50)26-5-4-24(19-27(26)36(48)51)46-15-13-45(14-16-46)17-18-53-22-33-41-28-20-32(39-21-29(28)42-33)43-31-7-10-38-37(44-31)47-11-8-25(52-2)9-12-47/h8-13,15-16,29-32,34,36,38,46H,3-7,14,17-28,33,35H2,1-2H3,(H,58,69)(H,55,56,60,61);7-12,14,17,32-34,36,40,45H,3,5-6,13,15-16,18-31,35H2,1-2,4H3,(H,56,67)(H,54,55,58,59);5,8,10,13,20-23,25-26,28,31,35H,3-4,6-7,9,11-12,14-19,24H2,1-2H3,(H,47,57)(H,44,45,48,49);7-8,10,13,22-24,28,32H,1,6,9,11-12,14-21,25H2,2-5H3,(H,44,53)(H,42,43,46,47);4-5,7,10,19-21,25,30H,1,3,6,8-9,11-18,22H2,2H3,(H,40,49)(H,41,42)(H,38,39,43,44)
InChIKeyAGEJZJTWEWPOHS-UHFFFAOYSA-N
MW4331.18 g/mol
LogP22.69
Rot. Bonds70

About 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 157104829) has the molecular formula C228H274N62O26S and a molecular weight of 4331.18 g/mol. Its IUPAC name is 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID157104829
Molecular FormulaC228H274N62O26S
Molecular Weight4331.18 g/mol
Exact Mass4328.17
IUPAC Name5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6nn(C(C)C)c7cc(Nc8ccnc(-c9cnn(S(=O)(=O)C%10CC%10)c9)n8)ncc67)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(-c%10cnn(CC%11CC%11)c%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(N%10CCC(OC)CC%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cc(Nc7ccnc(N8CCC(OC)CC8)n7)ncc6[nH]5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cnc(Nc7ccnc(N8CCC(OC)CC8)n7)cc6n5C(C)(C)C)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C54H64N14O5.C53H67N13O6.C43H49N13O5S.C41H51N11O5.C37H43N11O5/c1-36(2)67-47-30-49(60-48-15-16-55-51(61-48)39-31-57-66(34-39)33-38-6-7-38)56-32-45(47)59-50(67)35-72-28-26-63-20-22-64(23-21-63)40-8-11-42(12-9-40)73-27-4-17-62-18-24-65(25-19-62)41-10-13-43-44(29-41)54(71)68(53(43)70)46-14-5-37(3)58-52(46)69;1-36(2)65-46-33-48(58-47-14-17-54-53(59-47)64-19-15-40(70-4)16-20-64)55-34-44(46)57-49(65)35-71-31-29-61-23-25-62(26-24-61)38-7-10-41(11-8-38)72-30-5-18-60-21-27-63(28-22-60)39-9-12-42-43(32-39)52(69)66(51(42)68)45-13-6-37(3)56-50(45)67;1-26(2)56-36-21-38(48-37-10-13-44-39(49-37)29-22-46-54(25-29)62(60,61)31-6-7-31)45-23-34(36)40(50-56)53-18-16-51(17-19-53)24-28-11-14-52(15-12-28)30-5-8-32-33(20-30)43(59)55(42(32)58)35-9-4-27(3)47-41(35)57;1-26-6-9-32(37(53)44-26)51-38(54)29-8-7-27(22-30(29)39(51)55)49-18-16-48(17-19-49)20-21-57-25-36-45-31-24-43-35(23-33(31)52(36)41(2,3)4)46-34-10-13-42-40(47-34)50-14-11-28(56-5)12-15-50;1-23-3-6-30(34(49)40-23)48-35(50)26-5-4-24(19-27(26)36(48)51)46-15-13-45(14-16-46)17-18-53-22-33-41-28-20-32(39-21-29(28)42-33)43-31-7-10-38-37(44-31)47-11-8-25(52-2)9-12-47/h8-13,15-16,29-32,34,36,38,46H,3-7,14,17-28,33,35H2,1-2H3,(H,58,69)(H,55,56,60,61);7-12,14,17,32-34,36,40,45H,3,5-6,13,15-16,18-31,35H2,1-2,4H3,(H,56,67)(H,54,55,58,59);5,8,10,13,20-23,25-26,28,31,35H,3-4,6-7,9,11-12,14-19,24H2,1-2H3,(H,47,57)(H,44,45,48,49);7-8,10,13,22-24,28,32H,1,6,9,11-12,14-21,25H2,2-5H3,(H,44,53)(H,42,43,46,47);4-5,7,10,19-21,25,30H,1,3,6,8-9,11-18,22H2,2H3,(H,40,49)(H,41,42)(H,38,39,43,44)
InChIKeyAGEJZJTWEWPOHS-UHFFFAOYSA-N
XLogP22.69
TPSA897.03 Ų
H-Bond Donors11
H-Bond Acceptors77
Rotatable Bonds70
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004331.18
LogP ≤ 522.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1077

Analyze 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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What is the IUPAC name of 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 157104829) is 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6nn(C(C)C)c7cc(Nc8ccnc(-c9cnn(S(=O)(=O)C%10CC%10)c9)n8)ncc67)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(-c%10cnn(CC%11CC%11)c%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOc5ccc(N6CCN(CCOCc7nc8cnc(Nc9ccnc(N%10CCC(OC)CC%10)n9)cc8n7C(C)C)CC6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cc(Nc7ccnc(N8CCC(OC)CC8)n7)ncc6[nH]5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCc5nc6cnc(Nc7ccnc(N8CCC(OC)CC8)n7)cc6n5C(C)(C)C)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is AGEJZJTWEWPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N14O5.C53H67N13O6.C43H49N13O5S.C41H51N11O5.C37H43N11O5/c1-36(2)67-47-30-49(60-48-15-16-55-51(61-48)39-31-57-66(34-39)33-38-6-7-38)56-32-45(47)59-50(67)35-72-28-26-63-20-22-64(23-21-63)40-8-11-42(12-9-40)73-27-4-17-62-18-24-65(25-19-62)41-10-13-43-44(29-41)54(71)68(53(43)70)46-14-5-37(3)58-52(46)69;1-36(2)65-46-33-48(58-47-14-17-54-53(59-47)64-19-15-40(70-4)16-20-64)55-34-44(46)57-49(65)35-71-31-29-61-23-25-62(26-24-61)38-7-10-41(11-8-38)72-30-5-18-60-21-27-63(28-22-60)39-9-12-42-43(32-39)52(69)66(51(42)68)45-13-6-37(3)56-50(45)67;1-26(2)56-36-21-38(48-37-10-13-44-39(49-37)29-22-46-54(25-29)62(60,61)31-6-7-31)45-23-34(36)40(50-56)53-18-16-51(17-19-53)24-28-11-14-52(15-12-28)30-5-8-32-33(20-30)43(59)55(42(32)58)35-9-4-27(3)47-41(35)57;1-26-6-9-32(37(53)44-26)51-38(54)29-8-7-27(22-30(29)39(51)55)49-18-16-48(17-19-49)20-21-57-25-36-45-31-24-43-35(23-33(31)52(36)41(2,3)4)46-34-10-13-42-40(47-34)50-14-11-28(56-5)12-15-50;1-23-3-6-30(34(49)40-23)48-35(50)26-5-4-24(19-27(26)36(48)51)46-15-13-45(14-16-46)17-18-53-22-33-41-28-20-32(39-21-29(28)42-33)43-31-7-10-38-37(44-31)47-11-8-25(52-2)9-12-47/h8-13,15-16,29-32,34,36,38,46H,3-7,14,17-28,33,35H2,1-2H3,(H,58,69)(H,55,56,60,61);7-12,14,17,32-34,36,40,45H,3,5-6,13,15-16,18-31,35H2,1-2,4H3,(H,56,67)(H,54,55,58,59);5,8,10,13,20-23,25-26,28,31,35H,3-4,6-7,9,11-12,14-19,24H2,1-2H3,(H,47,57)(H,44,45,48,49);7-8,10,13,22-24,28,32H,1,6,9,11-12,14-21,25H2,2-5H3,(H,44,53)(H,42,43,46,47);4-5,7,10,19-21,25,30H,1,3,6,8-9,11-18,22H2,2H3,(H,40,49)(H,41,42)(H,38,39,43,44).
What are the key properties of 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 4331.18 g/mol, XLogP of 22.69, 70 rotatable bonds, 11 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[1-tert-butyl-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 157104829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).