2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C47H53F2N11O8 — CID 134605693

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H53F2N11O8/c1-28(2)59-29(3)53-43-33(48)23-31(24-37(43)59)42-34(49)26-52-47(56-42)54-38-9-7-30(25-51-38)27-57-13-15-58(16-14-57)40(62)11-17-66-19-21-68-22-20-67-18-12-50-35-6-4-5-32-41(35)46(65)60(45(32)64)36-8-10-39(61)55-44(36)63/h4-7,9,23-26,28,36,50H,8,10-22,27H2,1-3H3,(H,55,61,63)(H,51,52,54,56)
InChIKeyQSAUWPUQHCKPOS-UHFFFAOYSA-N
MW938.01 g/mol
LogP4.40
Rot. Bonds20

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 134605693) has the molecular formula C47H53F2N11O8 and a molecular weight of 938.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID134605693
Molecular FormulaC47H53F2N11O8
Molecular Weight938.01 g/mol
Exact Mass937.40
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H53F2N11O8/c1-28(2)59-29(3)53-43-33(48)23-31(24-37(43)59)42-34(49)26-52-47(56-42)54-38-9-7-30(25-51-38)27-57-13-15-58(16-14-57)40(62)11-17-66-19-21-68-22-20-67-18-12-50-35-6-4-5-32-41(35)46(65)60(45(32)64)36-8-10-39(61)55-44(36)63/h4-7,9,23-26,28,36,50H,8,10-22,27H2,1-3H3,(H,55,61,63)(H,51,52,54,56)
InChIKeyQSAUWPUQHCKPOS-UHFFFAOYSA-N
XLogP4.40
TPSA215.34 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.01
LogP ≤ 54.40
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-[3-[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]-3-oxopropoxy]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-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 134605693) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)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-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is QSAUWPUQHCKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F2N11O8/c1-28(2)59-29(3)53-43-33(48)23-31(24-37(43)59)42-34(49)26-52-47(56-42)54-38-9-7-30(25-51-38)27-57-13-15-58(16-14-57)40(62)11-17-66-19-21-68-22-20-67-18-12-50-35-6-4-5-32-41(35)46(65)60(45(32)64)36-8-10-39(61)55-44(36)63/h4-7,9,23-26,28,36,50H,8,10-22,27H2,1-3H3,(H,55,61,63)(H,51,52,54,56).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 938.01 g/mol, XLogP of 4.40, 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-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 134605693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).