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

C40H38FN9O7 — CID 155281350

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
InChIInChI=1S/C40H38FN9O7/c1-56-30-7-3-5-26(41)34(30)37-43-22-28-36(45-37)35(47-46-28)23-8-10-24(11-9-23)48-16-18-49(19-17-48)32(52)14-20-57-21-15-42-27-6-2-4-25-33(27)40(55)50(39(25)54)29-12-13-31(51)44-38(29)53/h2-11,22,29,42H,12-21H2,1H3,(H,46,47)(H,44,51,53)
InChIKeyPDPYDHAMBXLCDK-UHFFFAOYSA-N
MW775.80 g/mol
LogP3.40
Rot. Bonds12

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (PubChem CID 155281350) has the molecular formula C40H38FN9O7 and a molecular weight of 775.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
PubChem CID155281350
Molecular FormulaC40H38FN9O7
Molecular Weight775.80 g/mol
Exact Mass775.29
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
InChIInChI=1S/C40H38FN9O7/c1-56-30-7-3-5-26(41)34(30)37-43-22-28-36(45-37)35(47-46-28)23-8-10-24(11-9-23)48-16-18-49(19-17-48)32(52)14-20-57-21-15-42-27-6-2-4-25-33(27)40(55)50(39(25)54)29-12-13-31(51)44-38(29)53/h2-11,22,29,42H,12-21H2,1H3,(H,46,47)(H,44,51,53)
InChIKeyPDPYDHAMBXLCDK-UHFFFAOYSA-N
XLogP3.40
TPSA192.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.80
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (CID 155281350) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is PDPYDHAMBXLCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN9O7/c1-56-30-7-3-5-26(41)34(30)37-43-22-28-36(45-37)35(47-46-28)23-8-10-24(11-9-23)48-16-18-49(19-17-48)32(52)14-20-57-21-15-42-27-6-2-4-25-33(27)40(55)50(39(25)54)29-12-13-31(51)44-38(29)53/h2-11,22,29,42H,12-21H2,1H3,(H,46,47)(H,44,51,53).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 775.80 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155281350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).