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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate

C187H285N17O48 — CID 158091185

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 158091185) has the molecular formula C187H285N17O48 and a molecular weight of 3539.41 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate.

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
• PubChem CID: 158091185
• Molecular Formula: C187H285N17O48
• Molecular Weight: 3539.41 g/mol
• Exact Mass: 3537.04
• 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
• SMILES: CCCOCCOCCOCCOCCC(=O)NCCCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H](O)C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]2C)C[C@H]1OC.CCOCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](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]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C62H101NO18.C61H99NO17.C35H44N8O7.C29H41N7O6/c1-40-18-13-12-14-19-41(2)52(73-9)38-48-24-22-46(7)62(71,81-48)59(68)60(69)63-26-16-15-20-49(63)61(70)80-53(39-50(64)42(3)35-45(6)57(67)58(75-11)56(66)44(5)34-40)43(4)36-47-23-25-51(54(37-47)74-10)79-55(65)21-17-27-76-30-31-78-33-32-77-29-28-72-8;1-12-74-29-30-76-32-31-75-28-18-22-54(64)77-50-26-24-46(36-53(50)72-10)35-41(4)49(63)38-52-42(5)34-44(7)56(66)57(73-11)55(65)43(6)33-39(2)19-14-13-15-20-40(3)51(71-9)37-47-25-23-45(8)61(70,79-47)58(67)59(68)62-27-17-16-21-48(62)60(69)78-52;1-2-45-11-12-47-15-16-49-18-17-48-14-13-46-10-8-30(44)42-9-7-25-19-24(3-4-27(25)22-42)21-43-34-31(33(36)38-23-39-34)32(41-43)26-5-6-29-28(20-26)40-35(37)50-29;1-2-10-39-12-14-41-16-17-42-15-13-40-11-7-25(38)31-8-3-4-9-36-29-26(28(30)32-20-33-29)27(35-36)24-19-21-18-22(37)5-6-23(21)34-24/h12-14,18-19,35,40,42-44,46-54,57-58,64,67,71H,15-17,20-34,36-39H2,1-11H3;13-15,19-20,34,39,41-43,45-53,56-57,63,66,70H,12,16-18,21-33,35-38H2,1-11H3;3-6,19-20,23H,2,7-18,21-22H2,1H3,(H2,37,40)(H2,36,38,39);5-6,18-20,34,37H,2-4,7-17H2,1H3,(H,31,38)(H2,30,32,33)/b14-12+,18-13-,41-19+,45-35+;15-13-,19-14-,40-20-,44-34-;;/t40-,42-,43-,44-,46-,47+,48+,49+,50-,51-,52+,53+,54-,57-,58+,62-;39-,41-,42-,43-,45-,46+,47+,48+,49+,50-,51+,52-,53-,56-,57+,61-;;/m11../s1
• InChIKey: FOCUYYGTUMHNCF-IAWKWVCSSA-N
• XLogP: 20.62
• TPSA: 833.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 60
• Rotatable Bonds: 79
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3539.41
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	60

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate (CID 158091185) 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate.

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate is CCCOCCOCCOCCOCCC(=O)NCCCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H](O)C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]2C)C[C@H]1OC.CCOCCOCCOCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.COCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](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]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

The InChIKey is FOCUYYGTUMHNCF-IAWKWVCSSA-N. The full InChI is InChI=1S/C62H101NO18.C61H99NO17.C35H44N8O7.C29H41N7O6/c1-40-18-13-12-14-19-41(2)52(73-9)38-48-24-22-46(7)62(71,81-48)59(68)60(69)63-26-16-15-20-49(63)61(70)80-53(39-50(64)42(3)35-45(6)57(67)58(75-11)56(66)44(5)34-40)43(4)36-47-23-25-51(54(37-47)74-10)79-55(65)21-17-27-76-30-31-78-33-32-77-29-28-72-8;1-12-74-29-30-76-32-31-75-28-18-22-54(64)77-50-26-24-46(36-53(50)72-10)35-41(4)49(63)38-52-42(5)34-44(7)56(66)57(73-11)55(65)43(6)33-39(2)19-14-13-15-20-40(3)51(71-9)37-47-25-23-45(8)61(70,79-47)58(67)59(68)62-27-17-16-21-48(62)60(69)78-52;1-2-45-11-12-47-15-16-49-18-17-48-14-13-46-10-8-30(44)42-9-7-25-19-24(3-4-27(25)22-42)21-43-34-31(33(36)38-23-39-34)32(41-43)26-5-6-29-28(20-26)40-35(37)50-29;1-2-10-39-12-14-41-16-17-42-15-13-40-11-7-25(38)31-8-3-4-9-36-29-26(28(30)32-20-33-29)27(35-36)24-19-21-18-22(37)5-6-23(21)34-24/h12-14,18-19,35,40,42-44,46-54,57-58,64,67,71H,15-17,20-34,36-39H2,1-11H3;13-15,19-20,34,39,41-43,45-53,56-57,63,66,70H,12,16-18,21-33,35-38H2,1-11H3;3-6,19-20,23H,2,7-18,21-22H2,1H3,(H2,37,40)(H2,36,38,39);5-6,18-20,34,37H,2-4,7-17H2,1H3,(H,31,38)(H2,30,32,33)/b14-12+,18-13-,41-19+,45-35+;15-13-,19-14-,40-20-,44-34-;;/t40-,42-,43-,44-,46-,47+,48+,49+,50-,51-,52+,53+,54-,57-,58+,62-;39-,41-,42-,43-,45-,46+,47+,48+,49+,50-,51+,52-,53-,56-,57+,61-;;/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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate?

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 3539.41 g/mol, XLogP of 20.62, 79 rotatable bonds, 12 hydrogen bond donors, and 60 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propan-1-one;N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanamide;[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-(2-ethoxyethoxy)ethoxy]butanoate;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-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]cyclohexyl] 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158091185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).