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

C49H54F5N11O9 — CID 176766601

IUPAC5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OC(F)F)c(F)c2)ncc1N1CCC[C@](NC2CCN(CCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)([C@H](O)C(F)F)C1
InChIInChI=1S/C49H54F5N11O9/c50-34-20-28(2-6-38(34)74-48(53)54)35-21-29(24-64-27-59-40-43(55)57-26-58-44(40)64)37(23-56-35)63-11-1-10-49(25-63,41(67)42(51)52)61-30-8-12-62(13-9-30)14-15-71-16-17-72-18-19-73-31-3-4-32-33(22-31)47(70)65(46(32)69)36-5-7-39(66)60-45(36)68/h2-4,6,20-23,26-27,30,36,41-42,48,61,67H,1,5,7-19,24-25H2,(H2,55,57,58)(H,60,66,68)/t36?,41-,49-/m1/s1
InChIKeyBYPHYNVEJHCXAV-WXKGJNNPSA-N
MW1036.03 g/mol
LogP3.79
Rot. Bonds21

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

5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176766601) has the molecular formula C49H54F5N11O9 and a molecular weight of 1036.03 g/mol. Its IUPAC name is 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176766601
Molecular FormulaC49H54F5N11O9
Molecular Weight1036.03 g/mol
Exact Mass1035.40
IUPAC Name5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OC(F)F)c(F)c2)ncc1N1CCC[C@](NC2CCN(CCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)([C@H](O)C(F)F)C1
InChIInChI=1S/C49H54F5N11O9/c50-34-20-28(2-6-38(34)74-48(53)54)35-21-29(24-64-27-59-40-43(55)57-26-58-44(40)64)37(23-56-35)63-11-1-10-49(25-63,41(67)42(51)52)61-30-8-12-62(13-9-30)14-15-71-16-17-72-18-19-73-31-3-4-32-33(22-31)47(70)65(46(32)69)36-5-7-39(66)60-45(36)68/h2-4,6,20-23,26-27,30,36,41-42,48,61,67H,1,5,7-19,24-25H2,(H2,55,57,58)(H,60,66,68)/t36?,41-,49-/m1/s1
InChIKeyBYPHYNVEJHCXAV-WXKGJNNPSA-N
XLogP3.79
TPSA241.72 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.03
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]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-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176766601) is 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OC(F)F)c(F)c2)ncc1N1CCC[C@](NC2CCN(CCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)([C@H](O)C(F)F)C1.
What is the InChIKey of 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BYPHYNVEJHCXAV-WXKGJNNPSA-N. The full InChI is InChI=1S/C49H54F5N11O9/c50-34-20-28(2-6-38(34)74-48(53)54)35-21-29(24-64-27-59-40-43(55)57-26-58-44(40)64)37(23-56-35)63-11-1-10-49(25-63,41(67)42(51)52)61-30-8-12-62(13-9-30)14-15-71-16-17-72-18-19-73-31-3-4-32-33(22-31)47(70)65(46(32)69)36-5-7-39(66)60-45(36)68/h2-4,6,20-23,26-27,30,36,41-42,48,61,67H,1,5,7-19,24-25H2,(H2,55,57,58)(H,60,66,68)/t36?,41-,49-/m1/s1.
What are the key properties of 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1036.03 g/mol, XLogP of 3.79, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[4-[[(3R)-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-(difluoromethoxy)-3-fluorophenyl]-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176766601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).