(2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane

C90H107F9N22O15 — CID 158579721

About (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane

(2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane (PubChem CID 158579721) has the molecular formula C90H107F9N22O15 and a molecular weight of 1907.97 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane
• PubChem CID: 158579721
• Molecular Formula: C90H107F9N22O15
• Molecular Weight: 1907.97 g/mol
• Exact Mass: 1906.81
• IUPAC Name: (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane
• SMILES: C.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6NC(F)(F)F)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1
• InChI: InChI=1S/C89H103F9N22O15.CH4/c1-7-112(8-2)81-102-51-59(49-87(90,91)92)72(108-81)105-65(78(121)122)46-56-19-25-61(26-20-56)118-75-69(16-13-31-99-75)115(84(118)127)34-37-130-40-42-133-54-64(135-45-44-132-39-36-117-71-18-15-33-101-77(71)120(86(117)129)62-27-21-57(22-28-62)47-66(79(123)124)106-73-60(50-88(93,94)95)52-103-82(109-73)113(9-3)10-4)55-134-43-41-131-38-35-116-70-17-14-32-100-76(70)119(85(116)128)63-29-23-58(24-30-63)48-67(80(125)126)107-74-68(111-89(96,97)98)53-104-83(110-74)114(11-5)12-6;/h13-33,51-53,64-67,111H,7-12,34-50,54-55H2,1-6H3,(H,121,122)(H,123,124)(H,125,126)(H,102,105,108)(H,103,106,109)(H,104,107,110);1H4/t64?,65-,66-,67-;/m0./s1
• InChIKey: HTCHRCNRXYJIAQ-CFQGWRFNSA-N
• XLogP: 11.07
• TPSA: 421.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.97
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane?

The IUPAC name of (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane (CID 158579721) is (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane.

What is the SMILES notation for (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane?

The canonical SMILES for (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane is C.CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6NC(F)(F)F)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane?

The InChIKey is HTCHRCNRXYJIAQ-CFQGWRFNSA-N. The full InChI is InChI=1S/C89H103F9N22O15.CH4/c1-7-112(8-2)81-102-51-59(49-87(90,91)92)72(108-81)105-65(78(121)122)46-56-19-25-61(26-20-56)118-75-69(16-13-31-99-75)115(84(118)127)34-37-130-40-42-133-54-64(135-45-44-132-39-36-117-71-18-15-33-101-77(71)120(86(117)129)62-27-21-57(22-28-62)47-66(79(123)124)106-73-60(50-88(93,94)95)52-103-82(109-73)113(9-3)10-4)55-134-43-41-131-38-35-116-70-17-14-32-100-76(70)119(85(116)128)63-29-23-58(24-30-63)48-67(80(125)126)107-74-68(111-89(96,97)98)53-104-83(110-74)114(11-5)12-6;/h13-33,51-53,64-67,111H,7-12,34-50,54-55H2,1-6H3,(H,121,122)(H,123,124)(H,125,126)(H,102,105,108)(H,103,106,109)(H,104,107,110);1H4/t64?,65-,66-,67-;/m0./s1.

What are the key properties of (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane?

(2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane has a molecular weight of 1907.97 g/mol, XLogP of 11.07, 53 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-[2-[2-[2-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(trifluoromethylamino)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid;methane is sourced from PubChem (CID 158579721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).