bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C275H390N46O50 — CID 165095775

About bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 165095775) has the molecular formula C275H390N46O50 and a molecular weight of 5140.42 g/mol. Its IUPAC name is bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 165095775
• Molecular Formula: C275H390N46O50
• Molecular Weight: 5140.42 g/mol
• Exact Mass: 5136.94
• IUPAC Name: bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N3CCc4nc(N5CCN(CCOCCN6CCN(c7ncc(C(C)=O)cn7)CC6)CC5)ncc4C3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(CCOCCN5CCN(c6ncc(C(C)=O)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(CCOCCN5CCN(c6ncc(C(C)=O)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C78H118N10O16.C76H116N10O16.C75H112N10O16.2C23H22N8O/c1-50-18-14-13-15-19-51(2)65(97-9)44-61-23-21-56(7)78(96,104-61)72(92)73(93)88-26-17-16-20-63(88)74(94)102-67(45-66(98-10)52(3)41-55(6)70(91)71(100-12)69(90)54(5)40-50)53(4)42-58-22-24-64(68(43-58)99-11)103-77(95)87-27-25-62-60(49-87)48-81-76(82-62)86-34-30-84(31-35-86)37-39-101-38-36-83-28-32-85(33-29-83)75-79-46-59(47-80-75)57(8)89;1-49-18-14-13-15-19-50(2)63(95-9)42-60-23-21-55(7)76(94,102-60)70(90)71(91)86-25-17-16-20-61(86)72(92)100-65(43-64(96-10)51(3)39-54(6)68(89)69(98-12)67(88)53(5)38-49)52(4)40-57-22-24-62(66(41-57)97-11)101-75(93)81-46-58-44-77-73(78-45-58)84-30-26-82(27-31-84)34-36-99-37-35-83-28-32-85(33-29-83)74-79-47-59(48-80-74)56(8)87;1-48-17-13-12-14-18-49(2)63(95-9)41-59-22-20-54(7)75(94,101-59)69(90)70(91)85-24-16-15-19-60(85)71(92)99-64(42-61(87)50(3)38-53(6)67(89)68(97-11)66(88)52(5)37-48)51(4)39-56-21-23-62(65(40-56)96-10)100-74(93)80-45-57-43-76-72(77-44-57)83-29-25-81(26-30-83)33-35-98-36-34-82-27-31-84(32-28-82)73-78-46-58(47-79-73)55(8)86;2*1-30-7-6-14-8-13(2-3-16(14)11-30)10-31-22-19(21(24)26-12-27-22)20(29-31)15-4-5-18-17(9-15)28-23(25)32-18/h13-15,18-19,41,46-48,50,52-54,56,58,61,63-68,70-71,91,96H,16-17,20-40,42-45,49H2,1-12H3;13-15,18-19,39,44-45,47-49,51-53,55,57,60-66,68-69,89,94H,16-17,20-38,40-43,46H2,1-12H3,(H,81,93);12-14,17-18,38,43-44,46-48,50-52,54,56,59-60,62-65,67-68,89,94H,15-16,19-37,39-42,45H2,1-11H3,(H,80,93);2*2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,28)(H2,24,26,27)/b15-13-,18-14-,51-19-,55-41-;15-13+,18-14-,50-19+,54-39+;14-12+,17-13-,49-18+,53-38+;;/t50-,52-,53-,54-,56-,58+,61+,63+,64-,65+,66-,67+,68-,70-,71+,78-;49-,51-,52-,53?,55-,57+,60+,61+,62-,63+,64-,65+,66-,68-,69+,76-;48-,50-,51-,52-,54-,56+,59+,60+,62-,63+,64+,65-,67-,68+,75-;;/m111../s1
• InChIKey: XMBQTQNWMFSARH-SJFMPTDPSA-N
• XLogP: 27.40
• TPSA: 1138.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 90
• Rotatable Bonds: 60
• Heavy Atoms: 371
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5140.42
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	90

Frequently Asked Questions

What is the IUPAC name of bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 165095775) is bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N3CCc4nc(N5CCN(CCOCCN6CCN(c7ncc(C(C)=O)cn7)CC6)CC5)ncc4C3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(CCOCCN5CCN(c6ncc(C(C)=O)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(CCOCCN5CCN(c6ncc(C(C)=O)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is XMBQTQNWMFSARH-SJFMPTDPSA-N. The full InChI is InChI=1S/C78H118N10O16.C76H116N10O16.C75H112N10O16.2C23H22N8O/c1-50-18-14-13-15-19-51(2)65(97-9)44-61-23-21-56(7)78(96,104-61)72(92)73(93)88-26-17-16-20-63(88)74(94)102-67(45-66(98-10)52(3)41-55(6)70(91)71(100-12)69(90)54(5)40-50)53(4)42-58-22-24-64(68(43-58)99-11)103-77(95)87-27-25-62-60(49-87)48-81-76(82-62)86-34-30-84(31-35-86)37-39-101-38-36-83-28-32-85(33-29-83)75-79-46-59(47-80-75)57(8)89;1-49-18-14-13-15-19-50(2)63(95-9)42-60-23-21-55(7)76(94,102-60)70(90)71(91)86-25-17-16-20-61(86)72(92)100-65(43-64(96-10)51(3)39-54(6)68(89)69(98-12)67(88)53(5)38-49)52(4)40-57-22-24-62(66(41-57)97-11)101-75(93)81-46-58-44-77-73(78-45-58)84-30-26-82(27-31-84)34-36-99-37-35-83-28-32-85(33-29-83)74-79-47-59(48-80-74)56(8)87;1-48-17-13-12-14-18-49(2)63(95-9)41-59-22-20-54(7)75(94,101-59)69(90)70(91)85-24-16-15-19-60(85)71(92)99-64(42-61(87)50(3)38-53(6)67(89)68(97-11)66(88)52(5)37-48)51(4)39-56-21-23-62(65(40-56)96-10)100-74(93)80-45-57-43-76-72(77-44-57)83-29-25-81(26-30-83)33-35-98-36-34-82-27-31-84(32-28-82)73-78-46-58(47-79-73)55(8)86;2*1-30-7-6-14-8-13(2-3-16(14)11-30)10-31-22-19(21(24)26-12-27-22)20(29-31)15-4-5-18-17(9-15)28-23(25)32-18/h13-15,18-19,41,46-48,50,52-54,56,58,61,63-68,70-71,91,96H,16-17,20-40,42-45,49H2,1-12H3;13-15,18-19,39,44-45,47-49,51-53,55,57,60-66,68-69,89,94H,16-17,20-38,40-43,46H2,1-12H3,(H,81,93);12-14,17-18,38,43-44,46-48,50-52,54,56,59-60,62-65,67-68,89,94H,15-16,19-37,39-42,45H2,1-11H3,(H,80,93);2*2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,28)(H2,24,26,27)/b15-13-,18-14-,51-19-,55-41-;15-13+,18-14-,50-19+,54-39+;14-12+,17-13-,49-18+,53-38+;;/t50-,52-,53-,54-,56-,58+,61+,63+,64-,65+,66-,67+,68-,70-,71+,78-;49-,51-,52-,53?,55-,57+,60+,61+,62-,63+,64-,65+,66-,68-,69+,76-;48-,50-,51-,52-,54-,56+,59+,60+,62-,63+,64+,65-,67-,68+,75-;;/m111../s1.

What are the key properties of bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 5140.42 g/mol, XLogP of 27.40, 60 rotatable bonds, 12 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine);[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[2-[2-[4-(5-acetylpyrimidin-2-yl)piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 165095775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).