4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
C45H51N9O10S — CID 153351533
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)COCCOCCOCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C45H51N9O10S/c1-27-32-25-47-45(50-40(32)53(29-6-3-4-7-29)43(60)38(27)28(2)55)48-35-12-10-30(24-46-35)51-14-16-52(17-15-51)37(57)26-64-21-20-62-18-19-63-22-23-65-34-9-5-8-31-39(34)44(61)54(42(31)59)33-11-13-36(56)49-41(33)58/h5,8-10,12,24-25,29,33H,3-4,6-7,11,13-23,26H2,1-2H3,(H,49,56,58)(H,46,47,48,50)
InChIKeyJKMURXPXQNOELZ-UHFFFAOYSA-N
MW910.02 g/mol
LogP3.45
Rot. Bonds18
About 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351533) has the molecular formula C45H51N9O10S and a molecular weight of 910.02 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
Molecular Properties
| Compound Name | 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione |
|---|---|
| PubChem CID | 153351533 |
| Molecular Formula | C45H51N9O10S |
| Molecular Weight | 910.02 g/mol |
| Exact Mass | 909.35 |
| IUPAC Name | 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione |
| SMILES | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)COCCOCCOCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O |
| InChI | InChI=1S/C45H51N9O10S/c1-27-32-25-47-45(50-40(32)53(29-6-3-4-7-29)43(60)38(27)28(2)55)48-35-12-10-30(24-46-35)51-14-16-52(17-15-51)37(57)26-64-21-20-62-18-19-63-22-23-65-34-9-5-8-31-39(34)44(61)54(42(31)59)33-11-13-36(56)49-41(33)58/h5,8-10,12,24-25,29,33H,3-4,6-7,11,13-23,26H2,1-2H3,(H,49,56,58)(H,46,47,48,50) |
| InChIKey | JKMURXPXQNOELZ-UHFFFAOYSA-N |
| XLogP | 3.45 |
| TPSA | 224.56 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 910.02 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351533) is 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)COCCOCCOCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JKMURXPXQNOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N9O10S/c1-27-32-25-47-45(50-40(32)53(29-6-3-4-7-29)43(60)38(27)28(2)55)48-35-12-10-30(24-46-35)51-14-16-52(17-15-51)37(57)26-64-21-20-62-18-19-63-22-23-65-34-9-5-8-31-39(34)44(61)54(42(31)59)33-11-13-36(56)49-41(33)58/h5,8-10,12,24-25,29,33H,3-4,6-7,11,13-23,26H2,1-2H3,(H,49,56,58)(H,46,47,48,50).
What are the key properties of 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 910.02 g/mol, XLogP of 3.45, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153351533 — identifiers, structure, computed properties (public domain)
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