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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate

C208H296N34O41 — CID 165085019

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate (PubChem CID 165085019) has the molecular formula C208H296N34O41 and a molecular weight of 3928.85 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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate.

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate
• PubChem CID: 165085019
• Molecular Formula: C208H296N34O41
• Molecular Weight: 3928.85 g/mol
• Exact Mass: 3926.21
• 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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate
• SMILES: CCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4cnc5[nH]ccc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCN(C)C(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N.CCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N.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(C)=O)[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(C)=O)[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
• InChI: InChI=1S/C54H85NO14.C53H81NO14.C29H32N8O4.C29H32N8O3.C22H34N8O3.C21H32N8O3/c1-32-18-14-13-15-19-33(2)44(63-9)30-41-23-21-38(7)54(62,69-41)51(59)52(60)55-25-17-16-20-42(55)53(61)68-46(35(4)28-40-22-24-43(67-39(8)56)47(29-40)65-11)31-45(64-10)34(3)27-37(6)49(58)50(66-12)48(57)36(5)26-32;1-31-17-13-12-14-18-32(2)44(63-9)29-40-22-20-37(7)53(62,68-40)50(59)51(60)54-24-16-15-19-41(54)52(61)67-45(34(4)27-39-21-23-43(66-38(8)55)46(28-39)64-10)30-42(56)33(3)26-36(6)48(58)49(65-11)47(57)35(5)25-31;1-2-39-11-12-40-10-8-24(38)36-9-7-19-13-18(3-4-21(19)16-36)15-37-28-25(27(30)32-17-33-28)26(35-37)20-5-6-23-22(14-20)34-29(31)41-23;1-2-39-11-12-40-10-7-24(38)36-9-6-20-13-19(3-4-22(20)17-36)16-37-29-25(27(30)33-18-34-29)26(35-37)23-14-21-5-8-31-28(21)32-15-23;1-4-17-14-24-21(25-15-17)29-6-8-30(9-7-29)22-26-16-18(19(23)27-22)20(31)28(3)10-11-33-13-12-32-5-2;1-3-16-13-24-20(25-14-16)28-6-8-29(9-7-28)21-26-15-17(18(22)27-21)19(30)23-5-10-32-12-11-31-4-2/h13-15,18-19,27,32,34-36,38,40-47,49-50,58,62H,16-17,20-26,28-31H2,1-12H3;12-14,17-18,26,31,33-35,37,39-41,43-46,48-49,58,62H,15-16,19-25,27-30H2,1-11H3;3-6,13-14,17H,2,7-12,15-16H2,1H3,(H2,31,34)(H2,30,32,33);3-5,8,13-15,18H,2,6-7,9-12,16-17H2,1H3,(H,31,32)(H2,30,33,34);14-16H,4-13H2,1-3H3,(H2,23,26,27);13-15H,3-12H2,1-2H3,(H,23,30)(H2,22,26,27)/b15-13+,18-14-,33-19+,37-27+;14-12+,17-13-,32-18+,36-26+;;;;/t32-,34-,35-,36-,38-,40+,41+,42+,43-,44+,45-,46+,47-,49-,50+,54-;31-,33-,34-,35-,37-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-;;;;/m11..../s1
• InChIKey: VTHOAUHZCMSKHO-YFACSNIFSA-N
• XLogP: 21.84
• TPSA: 947.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 68
• Rotatable Bonds: 57
• Heavy Atoms: 283
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3928.85
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	68

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate?

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate (CID 165085019) 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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate.

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate?

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate is CCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4cnc5[nH]ccc5c4)c4c(N)ncnc43)ccc2C1.CCOCCOCCN(C)C(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N.CCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N.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(C)=O)[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(C)=O)[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.

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate?

The InChIKey is VTHOAUHZCMSKHO-YFACSNIFSA-N. The full InChI is InChI=1S/C54H85NO14.C53H81NO14.C29H32N8O4.C29H32N8O3.C22H34N8O3.C21H32N8O3/c1-32-18-14-13-15-19-33(2)44(63-9)30-41-23-21-38(7)54(62,69-41)51(59)52(60)55-25-17-16-20-42(55)53(61)68-46(35(4)28-40-22-24-43(67-39(8)56)47(29-40)65-11)31-45(64-10)34(3)27-37(6)49(58)50(66-12)48(57)36(5)26-32;1-31-17-13-12-14-18-32(2)44(63-9)29-40-22-20-37(7)53(62,68-40)50(59)51(60)54-24-16-15-19-41(54)52(61)67-45(34(4)27-39-21-23-43(66-38(8)55)46(28-39)64-10)30-42(56)33(3)26-36(6)48(58)49(65-11)47(57)35(5)25-31;1-2-39-11-12-40-10-8-24(38)36-9-7-19-13-18(3-4-21(19)16-36)15-37-28-25(27(30)32-17-33-28)26(35-37)20-5-6-23-22(14-20)34-29(31)41-23;1-2-39-11-12-40-10-7-24(38)36-9-6-20-13-19(3-4-22(20)17-36)16-37-29-25(27(30)33-18-34-29)26(35-37)23-14-21-5-8-31-28(21)32-15-23;1-4-17-14-24-21(25-15-17)29-6-8-30(9-7-29)22-26-16-18(19(23)27-22)20(31)28(3)10-11-33-13-12-32-5-2;1-3-16-13-24-20(25-14-16)28-6-8-29(9-7-28)21-26-15-17(18(22)27-21)19(30)23-5-10-32-12-11-31-4-2/h13-15,18-19,27,32,34-36,38,40-47,49-50,58,62H,16-17,20-26,28-31H2,1-12H3;12-14,17-18,26,31,33-35,37,39-41,43-46,48-49,58,62H,15-16,19-25,27-30H2,1-11H3;3-6,13-14,17H,2,7-12,15-16H2,1H3,(H2,31,34)(H2,30,32,33);3-5,8,13-15,18H,2,6-7,9-12,16-17H2,1H3,(H,31,32)(H2,30,33,34);14-16H,4-13H2,1-3H3,(H2,23,26,27);13-15H,3-12H2,1-2H3,(H,23,30)(H2,22,26,27)/b15-13+,18-14-,33-19+,37-27+;14-12+,17-13-,32-18+,36-26+;;;;/t32-,34-,35-,36-,38-,40+,41+,42+,43-,44+,45-,46+,47-,49-,50+,54-;31-,33-,34-,35-,37-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-;;;;/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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate?

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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate has a molecular weight of 3928.85 g/mol, XLogP of 21.84, 57 rotatable bonds, 11 hydrogen bond donors, and 68 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-ethoxyethoxy)propan-1-one;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-N-methylpyrimidine-5-carboxamide;4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide;1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-ethoxyethoxy)propan-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] acetate;[(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] acetate is sourced from PubChem (CID 165085019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).