5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H49F6N11O8 — CID 176766590

IUPAC5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1
InChIInChI=1S/C47H49F6N11O8/c48-31-19-36(72-46(52)53)32(49)18-30(31)33-16-25(35(20-55-33)62-9-1-8-47(54,22-62)39(66)40(50)51)21-63-24-58-38-41(56-23-57-42(38)63)59-26-6-10-61(11-7-26)12-13-70-14-15-71-27-2-3-28-29(17-27)45(69)64(44(28)68)34-4-5-37(65)60-43(34)67/h2-3,16-20,23-24,26,34,39-40,46,66H,1,4-15,21-22,54H2,(H,56,57,59)(H,60,65,67)/t34?,39-,47+/m0/s1
InChIKeyFNZAOPRWIQTZTE-PIBOIKBDSA-N
MW1009.97 g/mol
LogP4.11
Rot. Bonds18

About 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176766590) has the molecular formula C47H49F6N11O8 and a molecular weight of 1009.97 g/mol. Its IUPAC name is 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176766590
Molecular FormulaC47H49F6N11O8
Molecular Weight1009.97 g/mol
Exact Mass1009.37
IUPAC Name5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1
InChIInChI=1S/C47H49F6N11O8/c48-31-19-36(72-46(52)53)32(49)18-30(31)33-16-25(35(20-55-33)62-9-1-8-47(54,22-62)39(66)40(50)51)21-63-24-58-38-41(56-23-57-42(38)63)59-26-6-10-61(11-7-26)12-13-70-14-15-71-27-2-3-28-29(17-27)45(69)64(44(28)68)34-4-5-37(65)60-43(34)67/h2-3,16-20,23-24,26,34,39-40,46,66H,1,4-15,21-22,54H2,(H,56,57,59)(H,60,65,67)/t34?,39-,47+/m0/s1
InChIKeyFNZAOPRWIQTZTE-PIBOIKBDSA-N
XLogP4.11
TPSA232.49 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.97
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176766590) is 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1.
What is the InChIKey of 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FNZAOPRWIQTZTE-PIBOIKBDSA-N. The full InChI is InChI=1S/C47H49F6N11O8/c48-31-19-36(72-46(52)53)32(49)18-30(31)33-16-25(35(20-55-33)62-9-1-8-47(54,22-62)39(66)40(50)51)21-63-24-58-38-41(56-23-57-42(38)63)59-26-6-10-61(11-7-26)12-13-70-14-15-71-27-2-3-28-29(17-27)45(69)64(44(28)68)34-4-5-37(65)60-43(34)67/h2-3,16-20,23-24,26,34,39-40,46,66H,1,4-15,21-22,54H2,(H,56,57,59)(H,60,65,67)/t34?,39-,47+/m0/s1.
What are the key properties of 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1009.97 g/mol, XLogP of 4.11, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-[4-(difluoromethoxy)-2,5-difluorophenyl]-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176766590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).