2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C48H54FN9O11 — CID 155281353

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
InChIInChI=1S/C48H54FN9O11/c1-64-38-7-3-5-34(49)42(38)45-51-30-36-44(53-45)43(55-54-36)31-8-10-32(11-9-31)56-16-18-57(19-17-56)40(60)14-20-65-22-24-67-26-28-69-29-27-68-25-23-66-21-15-50-35-6-2-4-33-41(35)48(63)58(47(33)62)37-12-13-39(59)52-46(37)61/h2-11,30,37,50H,12-29H2,1H3,(H,54,55)(H,52,59,61)
InChIKeyBUONKEIQDCSUBR-UHFFFAOYSA-N
MW952.01 g/mol
LogP3.47
Rot. Bonds24

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 155281353) has the molecular formula C48H54FN9O11 and a molecular weight of 952.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID155281353
Molecular FormulaC48H54FN9O11
Molecular Weight952.01 g/mol
Exact Mass951.39
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
InChIInChI=1S/C48H54FN9O11/c1-64-38-7-3-5-34(49)42(38)45-51-30-36-44(53-45)43(55-54-36)31-8-10-32(11-9-31)56-16-18-57(19-17-56)40(60)14-20-65-22-24-67-26-28-69-29-27-68-25-23-66-21-15-50-35-6-2-4-33-41(35)48(63)58(47(33)62)37-12-13-39(59)52-46(37)61/h2-11,30,37,50H,12-29H2,1H3,(H,54,55)(H,52,59,61)
InChIKeyBUONKEIQDCSUBR-UHFFFAOYSA-N
XLogP3.47
TPSA228.97 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.01
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 155281353) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is BUONKEIQDCSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O11/c1-64-38-7-3-5-34(49)42(38)45-51-30-36-44(53-45)43(55-54-36)31-8-10-32(11-9-31)56-16-18-57(19-17-56)40(60)14-20-65-22-24-67-26-28-69-29-27-68-25-23-66-21-15-50-35-6-2-4-33-41(35)48(63)58(47(33)62)37-12-13-39(59)52-46(37)61/h2-11,30,37,50H,12-29H2,1H3,(H,54,55)(H,52,59,61).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 952.01 g/mol, XLogP of 3.47, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155281353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).