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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide

C105H160N10O26 — CID 160541293

About 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide

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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide (PubChem CID 160541293) has the molecular formula C105H160N10O26 and a molecular weight of 1978.48 g/mol. Its IUPAC name is 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide.

Molecular Properties

• Compound Name: 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide
• PubChem CID: 160541293
• Molecular Formula: C105H160N10O26
• Molecular Weight: 1978.48 g/mol
• Exact Mass: 1977.15
• IUPAC Name: 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide
• SMILES: CCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=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.CCCOCCOCCNC(=O)CCOCCOCCOCCOC.COCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4cnc5[nH]ccc5c4)c4c(N)ncnc43)ccc2C1
• InChI: InChI=1S/C58H91NO15.C30H34N8O4.C17H35NO7/c1-12-28-71-29-18-22-51(61)72-47-26-24-43(33-50(47)69-10)32-39(5)49-35-46(60)38(4)31-41(7)53(63)54(70-11)52(62)40(6)30-36(2)19-14-13-15-20-37(3)48(68-9)34-44-25-23-42(8)58(67,74-44)55(64)56(65)59-27-17-16-21-45(59)57(66)73-49;1-40-10-11-42-13-12-41-9-6-25(39)37-8-5-21-14-20(2-3-23(21)18-37)17-38-30-26(28(31)34-19-35-30)27(36-38)24-15-22-4-7-32-29(22)33-16-24;1-3-6-21-11-13-23-8-5-18-17(19)4-7-22-12-14-25-16-15-24-10-9-20-2/h13-15,19-20,31,36,38-40,42-45,47-50,53-54,63,67H,12,16-18,21-30,32-35H2,1-11H3;2-4,7,14-16,19H,5-6,8-13,17-18H2,1H3,(H,32,33)(H2,31,34,35);3-16H2,1-2H3,(H,18,19)/b15-13+,19-14-,37-20+,41-31+;;/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48+,49+,50-,53-,54+,58-;;/m1../s1
• InChIKey: QWVADCCZFXELLV-WYUQVTBXSA-N
• XLogP: 11.52
• TPSA: 441.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.48
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide?

The IUPAC name of 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide (CID 160541293) is 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide.

What is the SMILES notation for 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide?

The canonical SMILES for 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide is CCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=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.CCCOCCOCCNC(=O)CCOCCOCCOCCOC.COCCOCCOCCC(=O)N1CCc2cc(Cn3nc(-c4cnc5[nH]ccc5c4)c4c(N)ncnc43)ccc2C1.

What is the InChIKey of 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide?

The InChIKey is QWVADCCZFXELLV-WYUQVTBXSA-N. The full InChI is InChI=1S/C58H91NO15.C30H34N8O4.C17H35NO7/c1-12-28-71-29-18-22-51(61)72-47-26-24-43(33-50(47)69-10)32-39(5)49-35-46(60)38(4)31-41(7)53(63)54(70-11)52(62)40(6)30-36(2)19-14-13-15-20-37(3)48(68-9)34-44-25-23-42(8)58(67,74-44)55(64)56(65)59-27-17-16-21-45(59)57(66)73-49;1-40-10-11-42-13-12-41-9-6-25(39)37-8-5-21-14-20(2-3-23(21)18-37)17-38-30-26(28(31)34-19-35-30)27(36-38)24-15-22-4-7-32-29(22)33-16-24;1-3-6-21-11-13-23-8-5-18-17(19)4-7-22-12-14-25-16-15-24-10-9-20-2/h13-15,19-20,31,36,38-40,42-45,47-50,53-54,63,67H,12,16-18,21-30,32-35H2,1-11H3;2-4,7,14-16,19H,5-6,8-13,17-18H2,1H3,(H,32,33)(H2,31,34,35);3-16H2,1-2H3,(H,18,19)/b15-13+,19-14-,37-20+,41-31+;;/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48+,49+,50-,53-,54+,58-;;/m1../s1.

What are the key properties of 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide?

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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide has a molecular weight of 1978.48 g/mol, XLogP of 11.52, 45 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(2-methoxyethoxy)ethoxy]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] 4-propoxybutanoate;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(2-propoxyethoxy)ethyl]propanamide is sourced from PubChem (CID 160541293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).