3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H56FN11O8 — CID 174335838

IUPAC3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CCOCCOCCOCCC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)CC2)c(F)c1
InChIInChI=1S/C48H56FN11O8/c1-31-52-39-6-5-38(32-10-12-51-42(50)28-32)53-45(39)59(31)34-3-7-40(37(49)30-34)57-15-13-55(14-16-57)21-23-67-25-27-68-26-24-66-22-11-44(62)58-19-17-56(18-20-58)33-2-4-35-36(29-33)48(65)60(47(35)64)41-8-9-43(61)54-46(41)63/h2-7,10,12,28-30,41,47,64H,8-9,11,13-27H2,1H3,(H2,50,51)(H,54,61,63)
InChIKeyLWZKLJQBJXCRJL-UHFFFAOYSA-N
MW934.04 g/mol
LogP2.67
Rot. Bonds17

About 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174335838) has the molecular formula C48H56FN11O8 and a molecular weight of 934.04 g/mol. Its IUPAC name is 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174335838
Molecular FormulaC48H56FN11O8
Molecular Weight934.04 g/mol
Exact Mass933.43
IUPAC Name3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CCOCCOCCOCCC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)CC2)c(F)c1
InChIInChI=1S/C48H56FN11O8/c1-31-52-39-6-5-38(32-10-12-51-42(50)28-32)53-45(39)59(31)34-3-7-40(37(49)30-34)57-15-13-55(14-16-57)21-23-67-25-27-68-26-24-66-22-11-44(62)58-19-17-56(18-20-58)33-2-4-35-36(29-33)48(65)60(47(35)64)41-8-9-43(61)54-46(41)63/h2-7,10,12,28-30,41,47,64H,8-9,11,13-27H2,1H3,(H2,50,51)(H,54,61,63)
InChIKeyLWZKLJQBJXCRJL-UHFFFAOYSA-N
XLogP2.67
TPSA214.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.04
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-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-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174335838) is 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CCOCCOCCOCCC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5O)CC3)CC2)c(F)c1.
What is the InChIKey of 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LWZKLJQBJXCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56FN11O8/c1-31-52-39-6-5-38(32-10-12-51-42(50)28-32)53-45(39)59(31)34-3-7-40(37(49)30-34)57-15-13-55(14-16-57)21-23-67-25-27-68-26-24-66-22-11-44(62)58-19-17-56(18-20-58)33-2-4-35-36(29-33)48(65)60(47(35)64)41-8-9-43(61)54-46(41)63/h2-7,10,12,28-30,41,47,64H,8-9,11,13-27H2,1H3,(H2,50,51)(H,54,61,63).
What are the key properties of 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 934.04 g/mol, XLogP of 2.67, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-[2-[2-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174335838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).