3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51F4N11O7 — CID 176766530

IUPAC3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)ncc1N1CCC[C@](N)(C(O)C(F)F)C1
InChIInChI=1S/C46H51F4N11O7/c47-32-19-37(68-28-6-10-58(11-7-28)12-13-66-14-15-67-29-2-3-30-26(16-29)22-61(45(30)65)35-4-5-38(62)57-44(35)64)33(48)18-31(32)34-17-27(21-60-25-56-39-42(51)54-24-55-43(39)60)36(20-53-34)59-9-1-8-46(52,23-59)40(63)41(49)50/h2-3,16-20,24-25,28,35,40-41,63H,1,4-15,21-23,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40?,46-/m1/s1
InChIKeyKICXWPDAZCWBLJ-IXPKWXHTSA-N
MW945.98 g/mol
LogP3.42
Rot. Bonds16

About 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176766530) has the molecular formula C46H51F4N11O7 and a molecular weight of 945.98 g/mol. Its IUPAC name is 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176766530
Molecular FormulaC46H51F4N11O7
Molecular Weight945.98 g/mol
Exact Mass945.39
IUPAC Name3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)ncc1N1CCC[C@](N)(C(O)C(F)F)C1
InChIInChI=1S/C46H51F4N11O7/c47-32-19-37(68-28-6-10-58(11-7-28)12-13-66-14-15-67-29-2-3-30-26(16-29)22-61(45(30)65)35-4-5-38(62)57-44(35)64)33(48)18-31(32)34-17-27(21-60-25-56-39-42(51)54-24-55-43(39)60)36(20-53-34)59-9-1-8-46(52,23-59)40(63)41(49)50/h2-3,16-20,24-25,28,35,40-41,63H,1,4-15,21-23,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40?,46-/m1/s1
InChIKeyKICXWPDAZCWBLJ-IXPKWXHTSA-N
XLogP3.42
TPSA229.41 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.98
LogP ≤ 53.42
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-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]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-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176766530) is 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]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-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC3CCN(CCOCCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)ncc1N1CCC[C@](N)(C(O)C(F)F)C1.
What is the InChIKey of 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KICXWPDAZCWBLJ-IXPKWXHTSA-N. The full InChI is InChI=1S/C46H51F4N11O7/c47-32-19-37(68-28-6-10-58(11-7-28)12-13-66-14-15-67-29-2-3-30-26(16-29)22-61(45(30)65)35-4-5-38(62)57-44(35)64)33(48)18-31(32)34-17-27(21-60-25-56-39-42(51)54-24-55-43(39)60)36(20-53-34)59-9-1-8-46(52,23-59)40(63)41(49)50/h2-3,16-20,24-25,28,35,40-41,63H,1,4-15,21-23,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40?,46-/m1/s1.
What are the key properties of 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 945.98 g/mol, XLogP of 3.42, 16 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-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176766530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).