2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione

C46H52F2N10O4S — CID 153351461

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H52F2N10O4S/c1-28(2)57-29(3)51-42-33(47)23-31(24-36(42)57)41-34(48)26-50-46(54-41)52-38-15-13-30(25-49-38)27-56-20-18-55(19-21-56)17-8-6-4-5-7-9-22-63-37-12-10-11-32-40(37)45(62)58(44(32)61)35-14-16-39(59)53-43(35)60/h10-13,15,23-26,28,35H,4-9,14,16-22,27H2,1-3H3,(H,53,59,60)(H,49,50,52,54)
InChIKeyQPCXRBFNWWGITI-UHFFFAOYSA-N
MW879.05 g/mol
LogP7.45
Rot. Bonds17

About 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione (PubChem CID 153351461) has the molecular formula C46H52F2N10O4S and a molecular weight of 879.05 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione
PubChem CID153351461
Molecular FormulaC46H52F2N10O4S
Molecular Weight879.05 g/mol
Exact Mass878.39
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H52F2N10O4S/c1-28(2)57-29(3)51-42-33(47)23-31(24-36(42)57)41-34(48)26-50-46(54-41)52-38-15-13-30(25-49-38)27-56-20-18-55(19-21-56)17-8-6-4-5-7-9-22-63-37-12-10-11-32-40(37)45(62)58(44(32)61)35-14-16-39(59)53-43(35)60/h10-13,15,23-26,28,35H,4-9,14,16-22,27H2,1-3H3,(H,53,59,60)(H,49,50,52,54)
InChIKeyQPCXRBFNWWGITI-UHFFFAOYSA-N
XLogP7.45
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[8-[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]octylsulfanyl]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-[8-[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]octylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione (CID 153351461) is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCCCCCSc6cccc7c6C(=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-[8-[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]octylsulfanyl]isoindole-1,3-dione?
The InChIKey is QPCXRBFNWWGITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N10O4S/c1-28(2)57-29(3)51-42-33(47)23-31(24-36(42)57)41-34(48)26-50-46(54-41)52-38-15-13-30(25-49-38)27-56-20-18-55(19-21-56)17-8-6-4-5-7-9-22-63-37-12-10-11-32-40(37)45(62)58(44(32)61)35-14-16-39(59)53-43(35)60/h10-13,15,23-26,28,35H,4-9,14,16-22,27H2,1-3H3,(H,53,59,60)(H,49,50,52,54).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione has a molecular weight of 879.05 g/mol, XLogP of 7.45, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[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]octylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 153351461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).