15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine

C251H292ClF4N42O21PS2+2 — CID 159642580

IUPAC15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine
SMILESCC(C)(C)N1CCC[C@H]1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1.CC(C)(C)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)CC5=O)CCC4.CC(C)(C)[N+]1(C)CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN(C)C(C)(C)C)cc4)no3)n2)cc1.CC1(F)CCC([N+]2(C(C)(C)C)CCC(N3Cc4cc(F)cc(C(N)=O)c4C3=O)CC2)CC1.CCc1ccc2c(c1)c1c3c(c4c(c1n2C(C)(C)C)CCC4)C(=O)CC3=O.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(C)(C)C)on2)cc1.COc1cc2ncnc(-n3nc(-c4ccccn4)nc3NC(C)(C)C)c2cc1OC.COc1ccc([C@@H](OC(C)(C)C)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(C)cc2Cl)nn1.[2H]c1nc(C)nc([2H])c1-c1cc(N(C[C@@H](C)c2cccc3c(C(=O)NC)ccnc23)C(C)(C)C)ncn1
InChIInChI=1S/C29H32ClN5O3.2C28H33N5O3S.C27H31N7O.C25H35F2N3O2.C24H29FN3O2P.C24H25NO2.C23H24N2O2.C22H25FN4O.C21H23N7O2/c1-18-14-23(30)22(28(38-29(2,3)4)24-8-9-26(36-5)34-33-24)16-21(18)27-20-7-6-19(15-25(20)31-17-32-27)35-10-12-37-13-11-35;1-18(2)37(34,35)22-13-11-21(12-14-22)24-16-30-27(29)26(31-24)25-15-23(32-36-25)20-9-7-19(8-10-20)17-33(6)28(3,4)5;1-18(2)37(34,35)22-13-11-21(12-14-22)24-17-30-27(32-28(3,4)5)26(31-24)25-15-23(33-36-25)20-9-7-19(8-10-20)16-29-6;1-17(20-8-7-9-21-22(26(35)28-6)10-11-29-25(20)21)15-34(27(3,4)5)24-12-23(32-16-33-24)19-13-30-18(2)31-14-19;1-24(2,3)30(19-5-9-25(4,27)10-6-19)11-7-18(8-12-30)29-15-16-13-17(26)14-20(22(28)31)21(16)23(29)32;1-24(2,3)28(4)11-13-31(30,14-12-28)22-16-17(9-10-20(22)25)15-21-18-7-5-6-8-19(18)23(29)27-26-21;1-5-13-9-10-17-16(11-13)21-22-19(27)12-18(26)20(22)14-7-6-8-15(14)23(21)25(17)24(2,3)4;1-23(2,3)24-11-12-7-8-16-15(9-12)20-21-18(27)10-17(26)19(21)13-5-4-6-14(13)22(20)25-16;1-22(2,3)27-11-5-8-18(27)13-9-10-14(16(23)12-13)21-25-17-7-4-6-15(20(24)28)19(17)26-21;1-21(2,3)26-20-25-18(14-8-6-7-9-22-14)27-28(20)19-13-10-16(29-4)17(30-5)11-15(13)23-12-24-19/h6-9,14-17,28H,10-13H2,1-5H3;7-16,18H,17H2,1-6H3,(H2,29,30);7-15,17-18,29H,16H2,1-6H3,(H,30,32);7-14,16-17H,15H2,1-6H3,(H,28,35);13-14,18-19H,5-12,15H2,1-4H3,(H-,28,31);5-10,16H,11-15H2,1-4H3;9-11H,5-8,12H2,1-4H3;7-9,24-25H,4-6,10-11H2,1-3H3;4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H2,24,28)(H,25,26);6-12H,1-5H3,(H,25,26,27)/p+2/t28-;;;17-;;;;;18-;/m0..1....0./s1/i;;;13D,14D;;;;;;
InChIKeyMQNSVEAVYMQROG-QETBJISTSA-P
MW4441.94 g/mol
LogP47.36
Rot. Bonds44

About 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine

15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine (PubChem CID 159642580) has the molecular formula C251H292ClF4N42O21PS2+2 and a molecular weight of 4441.94 g/mol. Its IUPAC name is 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine.

Molecular Properties

Compound Name15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine
PubChem CID159642580
Molecular FormulaC251H292ClF4N42O21PS2+2
Molecular Weight4441.94 g/mol
Exact Mass4438.20
IUPAC Name15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine
SMILESCC(C)(C)N1CCC[C@H]1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1.CC(C)(C)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)CC5=O)CCC4.CC(C)(C)[N+]1(C)CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN(C)C(C)(C)C)cc4)no3)n2)cc1.CC1(F)CCC([N+]2(C(C)(C)C)CCC(N3Cc4cc(F)cc(C(N)=O)c4C3=O)CC2)CC1.CCc1ccc2c(c1)c1c3c(c4c(c1n2C(C)(C)C)CCC4)C(=O)CC3=O.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(C)(C)C)on2)cc1.COc1cc2ncnc(-n3nc(-c4ccccn4)nc3NC(C)(C)C)c2cc1OC.COc1ccc([C@@H](OC(C)(C)C)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(C)cc2Cl)nn1.[2H]c1nc(C)nc([2H])c1-c1cc(N(C[C@@H](C)c2cccc3c(C(=O)NC)ccnc23)C(C)(C)C)ncn1
InChIInChI=1S/C29H32ClN5O3.2C28H33N5O3S.C27H31N7O.C25H35F2N3O2.C24H29FN3O2P.C24H25NO2.C23H24N2O2.C22H25FN4O.C21H23N7O2/c1-18-14-23(30)22(28(38-29(2,3)4)24-8-9-26(36-5)34-33-24)16-21(18)27-20-7-6-19(15-25(20)31-17-32-27)35-10-12-37-13-11-35;1-18(2)37(34,35)22-13-11-21(12-14-22)24-16-30-27(29)26(31-24)25-15-23(32-36-25)20-9-7-19(8-10-20)17-33(6)28(3,4)5;1-18(2)37(34,35)22-13-11-21(12-14-22)24-17-30-27(32-28(3,4)5)26(31-24)25-15-23(33-36-25)20-9-7-19(8-10-20)16-29-6;1-17(20-8-7-9-21-22(26(35)28-6)10-11-29-25(20)21)15-34(27(3,4)5)24-12-23(32-16-33-24)19-13-30-18(2)31-14-19;1-24(2,3)30(19-5-9-25(4,27)10-6-19)11-7-18(8-12-30)29-15-16-13-17(26)14-20(22(28)31)21(16)23(29)32;1-24(2,3)28(4)11-13-31(30,14-12-28)22-16-17(9-10-20(22)25)15-21-18-7-5-6-8-19(18)23(29)27-26-21;1-5-13-9-10-17-16(11-13)21-22-19(27)12-18(26)20(22)14-7-6-8-15(14)23(21)25(17)24(2,3)4;1-23(2,3)24-11-12-7-8-16-15(9-12)20-21-18(27)10-17(26)19(21)13-5-4-6-14(13)22(20)25-16;1-22(2,3)27-11-5-8-18(27)13-9-10-14(16(23)12-13)21-25-17-7-4-6-15(20(24)28)19(17)26-21;1-21(2,3)26-20-25-18(14-8-6-7-9-22-14)27-28(20)19-13-10-16(29-4)17(30-5)11-15(13)23-12-24-19/h6-9,14-17,28H,10-13H2,1-5H3;7-16,18H,17H2,1-6H3,(H2,29,30);7-15,17-18,29H,16H2,1-6H3,(H,30,32);7-14,16-17H,15H2,1-6H3,(H,28,35);13-14,18-19H,5-12,15H2,1-4H3,(H-,28,31);5-10,16H,11-15H2,1-4H3;9-11H,5-8,12H2,1-4H3;7-9,24-25H,4-6,10-11H2,1-3H3;4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H2,24,28)(H,25,26);6-12H,1-5H3,(H,25,26,27)/p+2/t28-;;;17-;;;;;18-;/m0..1....0./s1/i;;;13D,14D;;;;;;
InChIKeyMQNSVEAVYMQROG-QETBJISTSA-P
XLogP47.36
TPSA806.63 Ų
H-Bond Donors11
H-Bond Acceptors54
Rotatable Bonds44
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004441.94
LogP ≤ 547.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1054

Analyze 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine with MolForge

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What is the IUPAC name of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?
The IUPAC name of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine (CID 159642580) is 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine.
What is the SMILES notation for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?
The canonical SMILES for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine is CC(C)(C)N1CCC[C@H]1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1.CC(C)(C)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)CC5=O)CCC4.CC(C)(C)[N+]1(C)CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN(C)C(C)(C)C)cc4)no3)n2)cc1.CC1(F)CCC([N+]2(C(C)(C)C)CCC(N3Cc4cc(F)cc(C(N)=O)c4C3=O)CC2)CC1.CCc1ccc2c(c1)c1c3c(c4c(c1n2C(C)(C)C)CCC4)C(=O)CC3=O.CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(C)(C)C)on2)cc1.COc1cc2ncnc(-n3nc(-c4ccccn4)nc3NC(C)(C)C)c2cc1OC.COc1ccc([C@@H](OC(C)(C)C)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(C)cc2Cl)nn1.[2H]c1nc(C)nc([2H])c1-c1cc(N(C[C@@H](C)c2cccc3c(C(=O)NC)ccnc23)C(C)(C)C)ncn1.
What is the InChIKey of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?
The InChIKey is MQNSVEAVYMQROG-QETBJISTSA-P. The full InChI is InChI=1S/C29H32ClN5O3.2C28H33N5O3S.C27H31N7O.C25H35F2N3O2.C24H29FN3O2P.C24H25NO2.C23H24N2O2.C22H25FN4O.C21H23N7O2/c1-18-14-23(30)22(28(38-29(2,3)4)24-8-9-26(36-5)34-33-24)16-21(18)27-20-7-6-19(15-25(20)31-17-32-27)35-10-12-37-13-11-35;1-18(2)37(34,35)22-13-11-21(12-14-22)24-16-30-27(29)26(31-24)25-15-23(32-36-25)20-9-7-19(8-10-20)17-33(6)28(3,4)5;1-18(2)37(34,35)22-13-11-21(12-14-22)24-17-30-27(32-28(3,4)5)26(31-24)25-15-23(33-36-25)20-9-7-19(8-10-20)16-29-6;1-17(20-8-7-9-21-22(26(35)28-6)10-11-29-25(20)21)15-34(27(3,4)5)24-12-23(32-16-33-24)19-13-30-18(2)31-14-19;1-24(2,3)30(19-5-9-25(4,27)10-6-19)11-7-18(8-12-30)29-15-16-13-17(26)14-20(22(28)31)21(16)23(29)32;1-24(2,3)28(4)11-13-31(30,14-12-28)22-16-17(9-10-20(22)25)15-21-18-7-5-6-8-19(18)23(29)27-26-21;1-5-13-9-10-17-16(11-13)21-22-19(27)12-18(26)20(22)14-7-6-8-15(14)23(21)25(17)24(2,3)4;1-23(2,3)24-11-12-7-8-16-15(9-12)20-21-18(27)10-17(26)19(21)13-5-4-6-14(13)22(20)25-16;1-22(2,3)27-11-5-8-18(27)13-9-10-14(16(23)12-13)21-25-17-7-4-6-15(20(24)28)19(17)26-21;1-21(2,3)26-20-25-18(14-8-6-7-9-22-14)27-28(20)19-13-10-16(29-4)17(30-5)11-15(13)23-12-24-19/h6-9,14-17,28H,10-13H2,1-5H3;7-16,18H,17H2,1-6H3,(H2,29,30);7-15,17-18,29H,16H2,1-6H3,(H,30,32);7-14,16-17H,15H2,1-6H3,(H,28,35);13-14,18-19H,5-12,15H2,1-4H3,(H-,28,31);5-10,16H,11-15H2,1-4H3;9-11H,5-8,12H2,1-4H3;7-9,24-25H,4-6,10-11H2,1-3H3;4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H2,24,28)(H,25,26);6-12H,1-5H3,(H,25,26,27)/p+2/t28-;;;17-;;;;;18-;/m0..1....0./s1/i;;;13D,14D;;;;;;.
What are the key properties of 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine?
15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine has a molecular weight of 4441.94 g/mol, XLogP of 47.36, 44 rotatable bonds, 11 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(tert-butylamino)methyl]-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;8-[(2S)-1-[tert-butyl-[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-tert-butyl-2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine;19-tert-butyl-15-ethyl-19-azapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione;2-[1-tert-butyl-1-(4-fluoro-4-methylcyclohexyl)piperidin-1-ium-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide;3-[3-[4-[[tert-butyl(methyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;N-tert-butyl-3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;4-[[3-(1-tert-butyl-1-methyl-4-oxo-1,4λ5-azaphosphinan-1-ium-4-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-[4-[(2S)-1-tert-butylpyrrolidin-2-yl]-2-fluorophenyl]-1H-benzimidazole-4-carboxamide;4-[4-[4-chloro-5-[(S)-(6-methoxypyridazin-3-yl)-[(2-methylpropan-2-yl)oxy]methyl]-2-methylphenyl]quinazolin-7-yl]morpholine is sourced from PubChem (CID 159642580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).