2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C39H35F4N11O7 — CID 176734432

IUPAC2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C39H35F4N11O7/c40-21-11-27(61-14-29(56)50-23-4-1-3-19-30(23)38(60)54(37(19)59)25-5-6-28(55)51-36(25)58)22(41)10-20(21)24-9-18(13-53-17-49-31-34(44)47-16-48-35(31)53)26(12-46-24)52-8-2-7-39(45,15-52)32(57)33(42)43/h1,3-4,9-12,16-17,25,32-33,57H,2,5-8,13-15,45H2,(H,50,56)(H2,44,47,48)(H,51,55,58)/t25?,32-,39-/m1/s1
InChIKeyZHDXQKDFUFNTCY-WUGOITQHSA-N
MW845.77 g/mol
LogP2.14
Rot. Bonds11

About 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 176734432) has the molecular formula C39H35F4N11O7 and a molecular weight of 845.77 g/mol. Its IUPAC name is 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID176734432
Molecular FormulaC39H35F4N11O7
Molecular Weight845.77 g/mol
Exact Mass845.27
IUPAC Name2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C39H35F4N11O7/c40-21-11-27(61-14-29(56)50-23-4-1-3-19-30(23)38(60)54(37(19)59)25-5-6-28(55)51-36(25)58)22(41)10-20(21)24-9-18(13-53-17-49-31-34(44)47-16-48-35(31)53)26(12-46-24)52-8-2-7-39(45,15-52)32(57)33(42)43/h1,3-4,9-12,16-17,25,32-33,57H,2,5-8,13-15,45H2,(H,50,56)(H2,44,47,48)(H,51,55,58)/t25?,32-,39-/m1/s1
InChIKeyZHDXQKDFUFNTCY-WUGOITQHSA-N
XLogP2.14
TPSA253.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.77
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 176734432) is 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1.
What is the InChIKey of 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is ZHDXQKDFUFNTCY-WUGOITQHSA-N. The full InChI is InChI=1S/C39H35F4N11O7/c40-21-11-27(61-14-29(56)50-23-4-1-3-19-30(23)38(60)54(37(19)59)25-5-6-28(55)51-36(25)58)22(41)10-20(21)24-9-18(13-53-17-49-31-34(44)47-16-48-35(31)53)26(12-46-24)52-8-2-7-39(45,15-52)32(57)33(42)43/h1,3-4,9-12,16-17,25,32-33,57H,2,5-8,13-15,45H2,(H,50,56)(H2,44,47,48)(H,51,55,58)/t25?,32-,39-/m1/s1.
What are the key properties of 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 845.77 g/mol, XLogP of 2.14, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 176734432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).