2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C46H53F2N11O7 — CID 138498249

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H53F2N11O7/c1-28(2)58-29(3)52-42-33(47)23-31(24-37(42)58)41-34(48)26-51-46(55-41)53-38-9-7-30(25-50-38)27-57-14-12-56(13-15-57)16-18-65-20-22-66-21-19-64-17-11-49-35-6-4-5-32-40(35)45(63)59(44(32)62)36-8-10-39(60)54-43(36)61/h4-7,9,23-26,28,36,49H,8,10-22,27H2,1-3H3,(H,54,60,61)(H,50,51,53,55)
InChIKeyLHPZTQZDSBSRQR-UHFFFAOYSA-N
MW910.00 g/mol
LogP4.48
Rot. Bonds20

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 138498249) has the molecular formula C46H53F2N11O7 and a molecular weight of 910.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID138498249
Molecular FormulaC46H53F2N11O7
Molecular Weight910.00 g/mol
Exact Mass909.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H53F2N11O7/c1-28(2)58-29(3)52-42-33(47)23-31(24-37(42)58)41-34(48)26-51-46(55-41)53-38-9-7-30(25-50-38)27-57-14-12-56(13-15-57)16-18-65-20-22-66-21-19-64-17-11-49-35-6-4-5-32-40(35)45(63)59(44(32)62)36-8-10-39(60)54-43(36)61/h4-7,9,23-26,28,36,49H,8,10-22,27H2,1-3H3,(H,54,60,61)(H,50,51,53,55)
InChIKeyLHPZTQZDSBSRQR-UHFFFAOYSA-N
XLogP4.48
TPSA198.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.00
LogP ≤ 54.48
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-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]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-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 138498249) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]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-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is LHPZTQZDSBSRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F2N11O7/c1-28(2)58-29(3)52-42-33(47)23-31(24-37(42)58)41-34(48)26-51-46(55-41)53-38-9-7-30(25-50-38)27-57-14-12-56(13-15-57)16-18-65-20-22-66-21-19-64-17-11-49-35-6-4-5-32-40(35)45(63)59(44(32)62)36-8-10-39(60)54-43(36)61/h4-7,9,23-26,28,36,49H,8,10-22,27H2,1-3H3,(H,54,60,61)(H,50,51,53,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 910.00 g/mol, XLogP of 4.48, 20 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-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 138498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).