3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H51F6N11O7 — CID 176766584

IUPAC3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1
InChIInChI=1S/C47H51F6N11O7/c48-32-19-37(71-46(52)53)33(49)18-31(32)34-17-27(36(20-55-34)62-9-1-8-47(54,23-62)40(66)41(50)51)21-63-25-58-39-42(56-24-57-43(39)63)59-28-6-10-61(11-7-28)12-13-69-14-15-70-29-2-3-30-26(16-29)22-64(45(30)68)35-4-5-38(65)60-44(35)67/h2-3,16-20,24-25,28,35,40-41,46,66H,1,4-15,21-23,54H2,(H,56,57,59)(H,60,65,67)/t35?,40-,47+/m0/s1
InChIKeyQMORSTGWTHJRIY-PWONPALNSA-N
MW995.98 g/mol
LogP4.47
Rot. Bonds18

About 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176766584) has the molecular formula C47H51F6N11O7 and a molecular weight of 995.98 g/mol. Its IUPAC name is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176766584
Molecular FormulaC47H51F6N11O7
Molecular Weight995.98 g/mol
Exact Mass995.39
IUPAC Name3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1
InChIInChI=1S/C47H51F6N11O7/c48-32-19-37(71-46(52)53)33(49)18-31(32)34-17-27(36(20-55-34)62-9-1-8-47(54,23-62)40(66)41(50)51)21-63-25-58-39-42(56-24-57-43(39)63)59-28-6-10-61(11-7-28)12-13-69-14-15-70-29-2-3-30-26(16-29)22-64(45(30)68)35-4-5-38(65)60-44(35)67/h2-3,16-20,24-25,28,35,40-41,46,66H,1,4-15,21-23,54H2,(H,56,57,59)(H,60,65,67)/t35?,40-,47+/m0/s1
InChIKeyQMORSTGWTHJRIY-PWONPALNSA-N
XLogP4.47
TPSA215.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.98
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176766584) is 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@]1([C@@H](O)C(F)F)CCCN(c2cnc(-c3cc(F)c(OC(F)F)cc3F)cc2Cn2cnc3c(NC4CCN(CCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)ncnc32)C1.
What is the InChIKey of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QMORSTGWTHJRIY-PWONPALNSA-N. The full InChI is InChI=1S/C47H51F6N11O7/c48-32-19-37(71-46(52)53)33(49)18-31(32)34-17-27(36(20-55-34)62-9-1-8-47(54,23-62)40(66)41(50)51)21-63-25-58-39-42(56-24-57-43(39)63)59-28-6-10-61(11-7-28)12-13-69-14-15-70-29-2-3-30-26(16-29)22-64(45(30)68)35-4-5-38(65)60-44(35)67/h2-3,16-20,24-25,28,35,40-41,46,66H,1,4-15,21-23,54H2,(H,56,57,59)(H,60,65,67)/t35?,40-,47+/m0/s1.
What are the key properties of 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 995.98 g/mol, XLogP of 4.47, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176766584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).