2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate

C₁₄₈H₂₀₅F₃N₂₆O₂₇ — CID 159414440

About 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate

2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (PubChem CID 159414440) has the molecular formula C₁₄₈H₂₀₅F₃N₂₆O₂₇ and a molecular weight of 2837.42 g/mol. Its IUPAC name is 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
• PubChem CID: 159414440
• Molecular Formula: C₁₄₈H₂₀₅F₃N₂₆O₂₇
• Molecular Weight: 2837.42 g/mol
• Exact Mass: 2835.54
• IUPAC Name: 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
• SMILES: CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C.CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(N2C(=O)Cc3cccnc32)cc1)C(=O)OC(C)(C)C.OCCOCCOCC(COCCOCCO)OCCOCCO
• InChI: InChI=1S/C103H135F3N20O15.C30H38N6O3.C15H32O9/c1-18-72-64-110-95(119(22-5)23-6)116-86(72)113-81(92(128)140-101(12,13)14)60-70-34-40-77(41-35-70)125-89-84(30-27-45-108-89)122(98(125)131)48-51-134-54-56-137-68-79(138-58-57-135-52-49-123-85-31-28-46-109-90(85)126(99(123)132)78-42-36-71(37-43-78)61-82(93(129)141-102(15,16)17)114-87-73(19-2)65-111-96(117-87)120(24-7)25-8)67-136-55-53-133-50-47-121-83-29-26-44-107-88(83)124(97(121)130)76-38-32-69(33-39-76)59-74(91(127)139-100(9,10)11)62-80-75(63-103(104,105)106)66-112-94(115-80)118(20-3)21-4;1-7-21-19-32-29(35(8-2)9-3)34-26(21)33-24(28(38)39-30(4,5)6)17-20-12-14-23(15-13-20)36-25(37)18-22-11-10-16-31-27(22)36;16-1-4-19-7-9-22-13-15(24-12-11-21-6-3-18)14-23-10-8-20-5-2-17/h26-46,64-66,74,79,81-82H,18-25,47-63,67-68H2,1-17H3,(H,110,113,116)(H,111,114,117);10-16,19,24H,7-9,17-18H2,1-6H3,(H,32,33,34);15-18H,1-14H2/t74-,79?,81+,82+;24-;/m10./s1
• InChIKey: LOZHAVULGHQWOD-TZBDQCHGSA-N
• XLogP: 16.97
• TPSA: 581.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 83
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2837.42
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

The IUPAC name of 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (CID 159414440) is 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate.

What is the SMILES notation for 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

The canonical SMILES for 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)OC(C)(C)C)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OC(C)(C)C.CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(N2C(=O)Cc3cccnc32)cc1)C(=O)OC(C)(C)C.OCCOCCOCC(COCCOCCO)OCCOCCO.

What is the InChIKey of 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

The InChIKey is LOZHAVULGHQWOD-TZBDQCHGSA-N. The full InChI is InChI=1S/C103H135F3N20O15.C30H38N6O3.C15H32O9/c1-18-72-64-110-95(119(22-5)23-6)116-86(72)113-81(92(128)140-101(12,13)14)60-70-34-40-77(41-35-70)125-89-84(30-27-45-108-89)122(98(125)131)48-51-134-54-56-137-68-79(138-58-57-135-52-49-123-85-31-28-46-109-90(85)126(99(123)132)78-42-36-71(37-43-78)61-82(93(129)141-102(15,16)17)114-87-73(19-2)65-111-96(117-87)120(24-7)25-8)67-136-55-53-133-50-47-121-83-29-26-44-107-88(83)124(97(121)130)76-38-32-69(33-39-76)59-74(91(127)139-100(9,10)11)62-80-75(63-103(104,105)106)66-112-94(115-80)118(20-3)21-4;1-7-21-19-32-29(35(8-2)9-3)34-26(21)33-24(28(38)39-30(4,5)6)17-20-12-14-23(15-13-20)36-25(37)18-22-11-10-16-31-27(22)36;16-1-4-19-7-9-22-13-15(24-12-11-21-6-3-18)14-23-10-8-20-5-2-17/h26-46,64-66,74,79,81-82H,18-25,47-63,67-68H2,1-17H3,(H,110,113,116)(H,111,114,117);10-16,19,24H,7-9,17-18H2,1-6H3,(H,32,33,34);15-18H,1-14H2/t74-,79?,81+,82+;24-;/m10./s1.

What are the key properties of 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?

2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate has a molecular weight of 2837.42 g/mol, XLogP of 16.97, 83 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol;tert-butyl (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is sourced from PubChem (CID 159414440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159414440 — identifiers, structure, computed properties (public domain)

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