1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C193H272N30O40 — CID 165084675

About 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 165084675) has the molecular formula C193H272N30O40 and a molecular weight of 3652.47 g/mol. Its IUPAC name is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 165084675
• Molecular Formula: C193H272N30O40
• Molecular Weight: 3652.47 g/mol
• Exact Mass: 3650.02
• IUPAC Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCCOCCNC(=O)CN(C)CC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.CCCOCCOCCN1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.COCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1
• InChI: InChI=1S/C71H110N8O17.C68H106N6O16.C28H30N8O4.C26H26N8O3/c1-13-32-93-33-26-72-61(81)43-76(9)44-62(82)77-28-30-78(31-29-77)69-73-40-53(41-74-69)42-75-70(88)95-57-25-23-52(37-60(57)91-11)36-48(5)59-39-56(80)47(4)35-50(7)64(84)65(92-12)63(83)49(6)34-45(2)19-15-14-16-20-46(3)58(90-10)38-54-24-22-51(8)71(89,96-54)66(85)67(86)79-27-18-17-21-55(79)68(87)94-59;1-12-31-86-33-34-87-32-30-72-26-28-73(29-27-72)66-69-41-52(42-70-66)43-71-67(81)89-56-24-22-51(38-59(56)84-10)37-47(5)58-40-55(75)46(4)36-49(7)61(77)62(85-11)60(76)48(6)35-44(2)18-14-13-15-19-45(3)57(83-9)39-53-23-21-50(8)68(82,90-53)63(78)64(79)74-25-17-16-20-54(74)65(80)88-58;1-38-10-11-39-9-7-23(37)35-8-6-18-12-17(2-3-20(18)15-35)14-36-27-24(26(29)31-16-32-27)25(34-36)19-4-5-22-21(13-19)33-28(30)40-22;1-36-9-7-21(35)33-8-6-16-10-15(2-3-18(16)13-33)12-34-25-22(24(27)29-14-30-25)23(32-34)17-4-5-20-19(11-17)31-26(28)37-20/h14-16,19-20,35,40-41,45,47-49,51-52,54-55,57-60,64-65,84,89H,13,17-18,21-34,36-39,42-44H2,1-12H3,(H,72,81)(H,75,88);13-15,18-19,36,41-42,44,46-48,50-51,53-54,56-59,61-62,77,82H,12,16-17,20-35,37-40,43H2,1-11H3,(H,71,81);2-5,12-13,16H,6-11,14-15H2,1H3,(H2,30,33)(H2,29,31,32);2-5,10-11,14H,6-9,12-13H2,1H3,(H2,28,31)(H2,27,29,30)/b16-14+,19-15-,46-20+,50-35+;15-13+,18-14-,45-19+,49-36+;;/t45-,47-,48-,49-,51-,52+,54+,55+,57-,58+,59+,60-,64-,65+,71-;44-,46-,47-,48-,50-,51+,53+,54+,56-,57+,58+,59-,61-,62+,68-;;/m11../s1
• InChIKey: VRQFXYYAQPNUOG-AGPFIFFXSA-N
• XLogP: 19.05
• TPSA: 880.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 62
• Rotatable Bonds: 52
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3652.47
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	62

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 165084675) is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCCOCCNC(=O)CN(C)CC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.CCCOCCOCCN1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.COCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.

What is the InChIKey of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is VRQFXYYAQPNUOG-AGPFIFFXSA-N. The full InChI is InChI=1S/C71H110N8O17.C68H106N6O16.C28H30N8O4.C26H26N8O3/c1-13-32-93-33-26-72-61(81)43-76(9)44-62(82)77-28-30-78(31-29-77)69-73-40-53(41-74-69)42-75-70(88)95-57-25-23-52(37-60(57)91-11)36-48(5)59-39-56(80)47(4)35-50(7)64(84)65(92-12)63(83)49(6)34-45(2)19-15-14-16-20-46(3)58(90-10)38-54-24-22-51(8)71(89,96-54)66(85)67(86)79-27-18-17-21-55(79)68(87)94-59;1-12-31-86-33-34-87-32-30-72-26-28-73(29-27-72)66-69-41-52(42-70-66)43-71-67(81)89-56-24-22-51(38-59(56)84-10)37-47(5)58-40-55(75)46(4)36-49(7)61(77)62(85-11)60(76)48(6)35-44(2)18-14-13-15-19-45(3)57(83-9)39-53-23-21-50(8)68(82,90-53)63(78)64(79)74-25-17-16-20-54(74)65(80)88-58;1-38-10-11-39-9-7-23(37)35-8-6-18-12-17(2-3-20(18)15-35)14-36-27-24(26(29)31-16-32-27)25(34-36)19-4-5-22-21(13-19)33-28(30)40-22;1-36-9-7-21(35)33-8-6-16-10-15(2-3-18(16)13-33)12-34-25-22(24(27)29-14-30-25)23(32-34)17-4-5-20-19(11-17)31-26(28)37-20/h14-16,19-20,35,40-41,45,47-49,51-52,54-55,57-60,64-65,84,89H,13,17-18,21-34,36-39,42-44H2,1-12H3,(H,72,81)(H,75,88);13-15,18-19,36,41-42,44,46-48,50-51,53-54,56-59,61-62,77,82H,12,16-17,20-35,37-40,43H2,1-11H3,(H,71,81);2-5,12-13,16H,6-11,14-15H2,1H3,(H2,30,33)(H2,29,31,32);2-5,10-11,14H,6-9,12-13H2,1H3,(H2,28,31)(H2,27,29,30)/b16-14+,19-15-,46-20+,50-35+;15-13+,18-14-,45-19+,49-36+;;/t45-,47-,48-,49-,51-,52+,54+,55+,57-,58+,59+,60-,64-,65+,71-;44-,46-,47-,48-,50-,51+,53+,54+,56-,57+,58+,59-,61-,62+,68-;;/m11../s1.

What are the key properties of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 3652.47 g/mol, XLogP of 19.05, 52 rotatable bonds, 11 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyethoxy)propan-1-one;1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one;[(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-[methyl-[2-oxo-2-(2-propoxyethylamino)ethyl]amino]acetyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(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-propoxyethoxy)ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 165084675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).