2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione

C47H54F2N10O7 — CID 153003411

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCCc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H54F2N10O7/c1-29(2)58-30(3)52-43-35(48)24-33(25-38(43)58)42-36(49)27-51-47(55-42)53-39-11-9-31(26-50-39)28-57-15-13-56(14-16-57)17-19-65-21-23-66-22-20-64-18-5-7-32-6-4-8-34-41(32)46(63)59(45(34)62)37-10-12-40(60)54-44(37)61/h4,6,8-9,11,24-27,29,37H,5,7,10,12-23,28H2,1-3H3,(H,54,60,61)(H,50,51,53,55)
InChIKeyUYPJFOZCBVCKMD-UHFFFAOYSA-N
MW909.01 g/mol
LogP5.00
Rot. Bonds20

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione (PubChem CID 153003411) has the molecular formula C47H54F2N10O7 and a molecular weight of 909.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione
PubChem CID153003411
Molecular FormulaC47H54F2N10O7
Molecular Weight909.01 g/mol
Exact Mass908.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCCc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H54F2N10O7/c1-29(2)58-30(3)52-43-35(48)24-33(25-38(43)58)42-36(49)27-51-47(55-42)53-39-11-9-31(26-50-39)28-57-15-13-56(14-16-57)17-19-65-21-23-66-22-20-64-18-5-7-32-6-4-8-34-41(32)46(63)59(45(34)62)37-10-12-40(60)54-44(37)61/h4,6,8-9,11,24-27,29,37H,5,7,10,12-23,28H2,1-3H3,(H,54,60,61)(H,50,51,53,55)
InChIKeyUYPJFOZCBVCKMD-UHFFFAOYSA-N
XLogP5.00
TPSA186.24 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.01
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[3-[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]propyl]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-[3-[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]propyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione (CID 153003411) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCOCCOCCOCCCc6cccc7c6C(=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-[3-[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]propyl]isoindole-1,3-dione?
The InChIKey is UYPJFOZCBVCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N10O7/c1-29(2)58-30(3)52-43-35(48)24-33(25-38(43)58)42-36(49)27-51-47(55-42)53-39-11-9-31(26-50-39)28-57-15-13-56(14-16-57)17-19-65-21-23-66-22-20-64-18-5-7-32-6-4-8-34-41(32)46(63)59(45(34)62)37-10-12-40(60)54-44(37)61/h4,6,8-9,11,24-27,29,37H,5,7,10,12-23,28H2,1-3H3,(H,54,60,61)(H,50,51,53,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione has a molecular weight of 909.01 g/mol, XLogP of 5.00, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]propyl]isoindole-1,3-dione is sourced from PubChem (CID 153003411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).