3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-amino-7,8-dihydropurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H53F4N11O7 — CID 176766589

IUPAC3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-amino-7,8-dihydropurin-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@@H](O)C(F)F)C1
InChIInChI=1S/C46H53F4N11O7/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/h2-3,16-20,24,28,35,40-41,56,63H,1,4-15,21-23,25,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40-,46+/m0/s1
InChIKeyJSNCQWDKYMAMHB-OXRUXKCBSA-N
MW947.99 g/mol
LogP3.41
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-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-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 176766589) has the molecular formula C46H53F4N11O7 and a molecular weight of 947.99 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-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176766589
Molecular FormulaC46H53F4N11O7
Molecular Weight947.99 g/mol
Exact Mass947.41
IUPAC Name3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-amino-7,8-dihydropurin-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@@H](O)C(F)F)C1
InChIInChI=1S/C46H53F4N11O7/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/h2-3,16-20,24,28,35,40-41,56,63H,1,4-15,21-23,25,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40-,46+/m0/s1
InChIKeyJSNCQWDKYMAMHB-OXRUXKCBSA-N
XLogP3.41
TPSA226.86 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.99
LogP ≤ 53.41
H-Bond Donors ≤ 55
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-amino-7,8-dihydropurin-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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Launch Full Analysis

Related Compounds

dBRD4-BD1
CID 165437254
US11065231, Example 10
CID 138620569
US11065231, Example 6
CID 138620614
US10828290, Example 69
CID 146616342
5-[2-[2-[2-[2-[2-[2-[2-[4-[6-(Dimethylamino)-2-fluoro-3-pyridinyl]phenyl]imidazo[1,2-a]pyridin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156368200
(3S)-3-[7-[[4-[[4-[2-[2-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156012989
US10994015, Example 286
CID 135157032
US10994015, Example 76
CID 135157183
US10994015, Example 301
CID 135205142
US10994015, Example 89
CID 156905970
N-[3-[2-[3-[[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxydodecanoyl]piperazin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
CID 178292760
N-[3-[2-[3-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxydecanoyl]piperazin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
CID 178293119

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-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]piperidin-1-yl]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176766589) is 3-[6-[2-[2-[4-[4-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-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@@H](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-amino-7,8-dihydropurin-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 JSNCQWDKYMAMHB-OXRUXKCBSA-N. The full InChI is InChI=1S/C46H53F4N11O7/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/h2-3,16-20,24,28,35,40-41,56,63H,1,4-15,21-23,25,52H2,(H2,51,54,55)(H,57,62,64)/t35?,40-,46+/m0/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-amino-7,8-dihydropurin-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-amino-7,8-dihydropurin-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 947.99 g/mol, XLogP of 3.41, 16 rotatable bonds, 5 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-amino-7,8-dihydropurin-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 176766589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).